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

• ChemBase编号: 373763
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: C(=O)(c1c(nccc1)OC)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H32N4O2/c1-21-7-3-4-9-24(21)20-30-15-11-22(12-16-30)18-31(19-23-8-5-13-28-17-23)27(32)25-10-6-14-29-26(25)33-2/h3-10,13-14,17,22H,11-12,15-16,18-20H2,1-2H3
• InChIKey: JGDJBUGYOMBHKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3576731
• LogD (pH = 7.4): 1.9132434
• Log P: 3.722454
• 摩尔折射率: 131.9282 cm^3
• 极化性: 50.372814 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7