N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 398621
• Molecular Formular: C27H31N3O
• Molecular Mass: 413.55454
• Monoisotopic Mass: 413.24671263
• SMILES: N(C(=O)c1ccccc1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C27H31N3O/c1-22-8-5-6-12-26(22)21-29-16-13-23(14-17-29)19-30(20-24-9-7-15-28-18-24)27(31)25-10-3-2-4-11-25/h2-12,15,18,23H,13-14,16-17,19-21H2,1H3
• InChIKey: NFRNCXHRQVYQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1386226
• LogD (pH = 7.4): 2.6941304
• Log P: 4.5033402
• Molar Refractivity: 127.3084 cm^3
• Polarizability: 48.7826 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.21
• LOG S: -4.27
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7