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

• ChemBase ID: 854700
• Molecular Formular: C28H33N3O
• Molecular Mass: 427.58112
• Monoisotopic Mass: 427.26236269
• SMILES: N(C(=O)c1cc(ccc1)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O/c1-22-7-5-11-26(17-22)28(32)31(20-25-9-6-14-29-18-25)19-24-12-15-30(16-13-24)21-27-10-4-3-8-23(27)2/h3-11,14,17-18,24H,12-13,15-16,19-21H2,1-2H3
• InChIKey: VUJNMCWFMKHBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.652044
• LogD (pH = 7.4): 3.2075517
• Log P: 5.016762
• Molar Refractivity: 132.3496 cm^3
• Polarizability: 50.548885 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.71
• LOG S: -4.78
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7