N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 324715
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: C(=O)(c1cnccc1)NCC1CN(Cc2cc(c3c(C)cccc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C26H29N3O/c1-20-7-2-3-12-25(20)23-10-4-8-21(15-23)18-29-14-6-9-22(19-29)16-28-26(30)24-11-5-13-27-17-24/h2-5,7-8,10-13,15,17,22H,6,9,14,16,18-19H2,1H3,(H,28,30)
• InChIKey: GBJKUOQXEBKSJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-[(1-{[3-(2-methylphenyl)phenyl]methyl}piperidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-({1-[(2'-methyl-3-biphenylyl)methyl]-3-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0094609
• LogD (pH = 7.4): 2.5783153
• Log P: 4.2439733
• 摩尔折射率: 122.8365 cm^3
• 极化性: 48.338257 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6