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6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
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ChemBase ID:
340283
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Molecular Formular:
C22H27ClN4O4
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Molecular Mass:
446.92718
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Monoisotopic Mass:
446.17208304
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SMILES and InChIs
SMILES:
n1(nc(ccc1=O)Cl)CC(=O)N1CC(N2Cc3c(cc(c(c3)OC)OC)CC2)CCC1
Canonical SMILES:
COc1cc2CN(CCc2cc1OC)C1CCCN(C1)C(=O)Cn1nc(Cl)ccc1=O
InChI:
InChI=1S/C22H27ClN4O4/c1-30-18-10-15-7-9-25(12-16(15)11-19(18)31-2)17-4-3-8-26(13-17)22(29)14-27-21(28)6-5-20(23)24-27/h5-6,10-11,17H,3-4,7-9,12-14H2,1-2H3
InChIKey:
OTDVICWHOMMXMP-UHFFFAOYSA-N
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Cite this record
CBID:340283 http://www.chembase.cn/molecule-340283.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-chloro-2-{2-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
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IUPAC Traditional name
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6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-oxoethyl}pyridazin-3-one
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Synonyms
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6-chloro-2-{2-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-3(2H)-pyridazinone
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.598714
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-0.6459029
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LogD (pH = 7.4)
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1.01875
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Log P
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1.4142702
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Molar Refractivity
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119.4206 cm3
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Polarizability
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45.214745 Å3
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Polar Surface Area
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74.68 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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0.04
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LOG S
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-3.0
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Polar Surface Area
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76.9 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent