3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 446462
• Molecular Formular: C23H27ClN4O2
• Molecular Mass: 426.93908
• Monoisotopic Mass: 426.1822538
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)Cc1nc2c([nH]1)cccc2)Cl
• InChI: InChI=1S/C23H27ClN4O2/c1-30-21-10-9-17(24)13-20(21)27-23(29)11-8-16-5-4-12-28(14-16)15-22-25-18-6-2-3-7-19(18)26-22/h2-3,6-7,9-10,13,16H,4-5,8,11-12,14-15H2,1H3,(H,25,26)(H,27,29)
• InChIKey: XGMVDWPIMWACKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-3-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
• Synonyms: 3-[1-(1H-benzimidazol-2-ylmethyl)-3-piperidinyl]-N-(5-chloro-2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.419529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9643166
• LogD (pH = 7.4): 3.5923703
• Log P: 3.938977
• Molar Refractivity: 119.8645 cm^3
• Polarizability: 47.181477 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -5.14
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6