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

• ChemBase编号: 740144
• 分子式: C25H42N4O2
• 平均质量: 430.62658
• 单一同位素质量: 430.3307766
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)C1CCN(CC1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1CCN(CC1)C)CCN(C)C
• InChI: InChI=1S/C25H42N4O2/c1-26(2)16-17-29(25(30)22-11-14-27(3)15-12-22)19-21-8-7-13-28(18-21)20-23-9-5-6-10-24(23)31-4/h5-6,9-10,21-22H,7-8,11-20H2,1-4H3
• InChIKey: JCKRCDMWSSZEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-1-methylpiperidine-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-1-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.734612
• LogD (pH = 7.4): -1.5393784
• Log P: 2.0180995
• 摩尔折射率: 129.2508 cm^3
• 极化性: 50.33408 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: 0.14
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7