N'-[2-(dimethylamino)ethyl]-N'-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-N,N-dimethylbutanediamide

• ChemBase编号: 381617
• 分子式: C24H40N4O3
• 平均质量: 432.5994
• 单一同位素质量: 432.31004116
• SMILES: N1(Cc2c(OC)cccc2)CC(CN(C(=O)CCC(=O)N(C)C)CCN(C)C)CCC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CCC(=O)N(C)C)CCN(C)C
• InChI: InChI=1S/C24H40N4O3/c1-25(2)15-16-28(24(30)13-12-23(29)26(3)4)18-20-9-8-14-27(17-20)19-21-10-6-7-11-22(21)31-5/h6-7,10-11,20H,8-9,12-19H2,1-5H3
• InChIKey: KJYDACHVYUYOIH-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)-N,N-dimethylbutanediamide
• IUPAC传统名: N'-[2-(dimethylamino)ethyl]-N'-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-N,N-dimethylsuccinamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.6738763
• LogD (pH = 7.4): -1.1568336
• Log P: 0.99674606
• 摩尔折射率: 126.0334 cm^3
• 极化性: 48.890762 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -0.26
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9