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

• ChemBase ID: 559802
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H30N4O2/c1-30-20-8-4-6-19(14-20)15-25-24(29)12-11-18-7-5-13-28(16-18)17-23-26-21-9-2-3-10-22(21)27-23/h2-4,6,8-10,14,18H,5,7,11-13,15-17H2,1H3,(H,25,29)(H,26,27)
• InChIKey: JGYICNKTQKHGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.29
• LOG S: -4.11
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.0671763
• LogD (pH = 7.4): 2.6952353
• Log P: 3.041837
• Molar Refractivity: 118.1139 cm^3
• Polarizability: 47.19598 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.480441
• H Acceptors: 4
• H Donor: 2