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

• ChemBase编号: 462229
• 分子式: C27H32N4O
• 平均质量: 428.56918
• 单一同位素质量: 428.25761166
• SMILES: C(=O)(c1c(nccc1)C)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1cccnc1C)Cc1cccnc1
• InChI: InChI=1S/C27H32N4O/c1-21-7-3-4-9-25(21)20-30-15-11-23(12-16-30)18-31(19-24-8-5-13-28-17-24)27(32)26-10-6-14-29-22(26)2/h3-10,13-14,17,23H,11-12,15-16,18-20H2,1-2H3
• InChIKey: YBDCEFUEOSSYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.007909765
• LogD (pH = 7.4): 1.6072375
• Log P: 3.417038
• 摩尔折射率: 129.743 cm^3
• 极化性: 49.629906 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.63
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7