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

• ChemBase编号: 736160
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)CSC
• Canonical SMILES: CSCC(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C
• InChI: InChI=1S/C19H30N2O2S/c1-20(19(22)15-24-3)13-16-7-6-11-21(14-16)12-10-17-8-4-5-9-18(17)23-2/h4-5,8-9,16H,6-7,10-15H2,1-3H3
• InChIKey: SKVXBHLBFRHKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-2-(methylsulfanyl)acetamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-(methylthio)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7559121
• LogD (pH = 7.4): 0.8634096
• Log P: 2.415065
• 摩尔折射率: 102.7406 cm^3
• 极化性: 39.939102 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -2.74
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6