N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 516653
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C20H32N2O2S/c1-21(20(23)11-15-25-3)16-17-8-12-22(13-9-17)14-10-18-6-4-5-7-19(18)24-2/h4-7,17H,8-16H2,1-3H3
• InChIKey: OVBRXUOUQCTZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29371077
• LogD (pH = 7.4): 1.3673495
• Log P: 2.818077
• 摩尔折射率: 107.4404 cm^3
• 极化性: 41.779568 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.25
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7