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

• ChemBase编号: 647753
• 分子式: C20H32N2O2S
• 平均质量: 364.54528
• 单一同位素质量: 364.21844927
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)CCSC
• Canonical SMILES: CSCCC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C20H32N2O2S/c1-21(20(23)11-15-25-3)16-18-9-13-22(14-10-18)12-8-17-4-6-19(24-2)7-5-17/h4-7,18H,8-16H2,1-3H3
• InChIKey: PKFUFYXORVWMQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-({1-[2-(4-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): -0.41581264
• LogD (pH = 7.4): 1.1442832
• Log P: 2.818077
• 摩尔折射率: 107.4404 cm^3
• 极化性: 41.778034 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: -3.09
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7