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N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
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ChemBase ID:
460143
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Molecular Formular:
C23H31N3O3
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Molecular Mass:
397.51054
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Monoisotopic Mass:
397.23654187
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SMILES and InChIs
SMILES:
N1(Cc2ccncc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
Canonical SMILES:
COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccncc1
InChI:
InChI=1S/C23H31N3O3/c1-28-21-7-6-20(22(14-21)29-2)15-25-23(27)8-5-18-4-3-13-26(16-18)17-19-9-11-24-12-10-19/h6-7,9-12,14,18H,3-5,8,13,15-17H2,1-2H3,(H,25,27)
InChIKey:
OLRWEOGCJZROKA-UHFFFAOYSA-N
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Cite this record
CBID:460143 http://www.chembase.cn/molecule-460143.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
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IUPAC Traditional name
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N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-3-yl]propanamide
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Synonyms
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N-(2,4-dimethoxybenzyl)-3-[1-(4-pyridinylmethyl)-3-piperidinyl]propanamide
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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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15.304327
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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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-0.6430924
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LogD (pH = 7.4)
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1.0917841
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Log P
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2.3070688
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Molar Refractivity
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114.1827 cm3
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Polarizability
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44.473507 Å3
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Polar Surface Area
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63.69 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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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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Log P
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2.46
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LOG S
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-3.17
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Polar Surface Area
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63.69 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