2-(1H-1,3-benzodiazol-1-yl)-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}acetamide

• ChemBase ID: 631348
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(cnc2c1cccc2)CC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H26N4O2/c1-28-19-8-4-6-17(12-19)13-25-11-5-7-18(14-25)24-22(27)15-26-16-23-20-9-2-3-10-21(20)26/h2-4,6,8-10,12,16,18H,5,7,11,13-15H2,1H3,(H,24,27)
• InChIKey: NZQTXICOYBXGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.020431634
• LogD (pH = 7.4): 1.9526783
• Log P: 2.4289076
• Molar Refractivity: 108.9748 cm^3
• Polarizability: 43.506763 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.34
• LOG S: -3.41
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5