2-(diethylamino)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide

• ChemBase编号: 850174
• 分子式: C24H42N4O2
• 平均质量: 418.61588
• 单一同位素质量: 418.3307766
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N(CC1CCCN(C1)Cc1ccccc1OC)CCN(C)C)CC
• InChI: InChI=1S/C24H42N4O2/c1-6-26(7-2)20-24(29)28(16-15-25(3)4)18-21-11-10-14-27(17-21)19-22-12-8-9-13-23(22)30-5/h8-9,12-13,21H,6-7,10-11,14-20H2,1-5H3
• InChIKey: XHDNWSWSAQGAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(diethylamino)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(diethylamino)-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)acetamide
• 别名: N~1~-[2-(dimethylamino)ethyl]-N~2~,N~2~-diethyl-N~1~-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}glycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.04501
• LogD (pH = 7.4): -0.7594153
• Log P: 2.136588
• 摩尔折射率: 126.4507 cm^3
• 极化性: 49.223515 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: 0.34
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7