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

• ChemBase ID: 687268
• Molecular Formular: C27H37N3O
• Molecular Mass: 419.60218
• Monoisotopic Mass: 419.29366282
• SMILES: N(C(=O)C1CCCCC1)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(C1CCCCC1)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H37N3O/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/h5-9,12,15,18,23,25H,2-4,10-11,13-14,16-17,19-21H2,1H3
• InChIKey: YJDRXEQQDCBYLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3979379
• LogD (pH = 7.4): 2.9534578
• Log P: 4.762668
• Molar Refractivity: 127.8401 cm^3
• Polarizability: 49.717674 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: 4.41
• LOG S: -4.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7