N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(methylsulfanyl)acetamide

• ChemBase编号: 338795
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)CSC
• Canonical SMILES: COCCN(C(=O)CSC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C20H32N2O3S/c1-24-13-12-22(20(23)16-26-3)14-17-8-10-21(11-9-17)15-18-6-4-5-7-19(18)25-2/h4-7,17H,8-16H2,1-3H3
• InChIKey: BTAKFIGCRMTGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-2-(methylsulfanyl)acetamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7558327
• LogD (pH = 7.4): 1.0089183
• Log P: 2.0378716
• 摩尔折射率: 109.1279 cm^3
• 极化性: 42.54384 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.9
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7