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N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
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ChemBase ID:
320480
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Molecular Formular:
C19H28N6O2
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Molecular Mass:
372.46462
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Monoisotopic Mass:
372.22737417
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SMILES and InChIs
SMILES:
n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)CCN(C)C)cccc2
Canonical SMILES:
CN(CCN1CC(CCC1=O)C(=O)NCCCn1nnc2c1cccc2)C
InChI:
InChI=1S/C19H28N6O2/c1-23(2)12-13-24-14-15(8-9-18(24)26)19(27)20-10-5-11-25-17-7-4-3-6-16(17)21-22-25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,20,27)
InChIKey:
QWKVEIGFHRVASD-UHFFFAOYSA-N
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Cite this record
CBID:320480 http://www.chembase.cn/molecule-320480.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
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IUPAC Traditional name
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N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
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Synonyms
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N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide
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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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15.735722
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-2.6386216
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LogD (pH = 7.4)
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-0.8833034
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Log P
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0.21605842
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Molar Refractivity
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114.75 cm3
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Polarizability
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40.923965 Å3
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Polar Surface Area
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83.36 Å2
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Rotatable Bonds
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8
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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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1
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Log P
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1.19
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LOG S
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-1.75
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Polar Surface Area
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83.36 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent