N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase编号: 481813
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccnc1OC)CCN(C)C
• InChI: InChI=1S/C25H36N4O3/c1-27(2)15-16-29(25(30)22-11-7-13-26-24(22)32-4)18-20-9-8-14-28(17-20)19-21-10-5-6-12-23(21)31-3/h5-7,10-13,20H,8-9,14-19H2,1-4H3
• InChIKey: MXCSFBNMBBUIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-methoxy-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0083644
• LogD (pH = 7.4): 0.51566154
• Log P: 2.604762
• 摩尔折射率: 128.8148 cm^3
• 极化性: 49.47809 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -1.95
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7