N-[2-(3-methoxyphenyl)-1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide

• ChemBase ID: 534407
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(Cc2ccc(cc2)C)CC1)C)c1ncccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C29H35N3O2/c1-22-10-12-23(13-11-22)21-32-17-14-25(15-18-32)28(20-24-7-6-8-26(19-24)34-3)31(2)29(33)27-9-4-5-16-30-27/h4-13,16,19,25,28H,14-15,17-18,20-21H2,1-3H3
• InChIKey: HDDPILXILREPDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)-1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)-1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• Synonyms: N-{2-(3-methoxyphenyl)-1-[1-(4-methylbenzyl)-4-piperidinyl]ethyl}-N-methyl-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9359077
• LogD (pH = 7.4): 3.5756462
• Log P: 5.0799475
• Molar Refractivity: 137.8248 cm^3
• Polarizability: 53.13181 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.26
• LOG S: -4.43
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7