3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide

• ChemBase ID: 690116
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N(c1nccc2c1cccc2)C(=O)c1cc(CN2CC(CO)CCC2)ccc1
• Canonical SMILES: OCC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-16-18-6-4-12-26(15-18)14-17-5-3-8-20(13-17)23(28)25-22-21-9-2-1-7-19(21)10-11-24-22/h1-3,5,7-11,13,18,27H,4,6,12,14-16H2,(H,24,25,28)
• InChIKey: GZFPXXRDTKESCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• IUPAC Traditional name: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-(isoquinolin-1-yl)benzamide
• Synonyms: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-N-isoquinolin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.916108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5940687
• LogD (pH = 7.4): 2.369114
• Log P: 3.1930063
• Molar Refractivity: 113.1845 cm^3
• Polarizability: 43.887993 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -4.25
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5