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

• ChemBase编号: 436494
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccccc1SC)C
• InChI: InChI=1S/C24H32N2O2S/c1-25(24(27)22-6-4-5-7-23(22)29-3)18-20-13-16-26(17-14-20)15-12-19-8-10-21(28-2)11-9-19/h4-11,20H,12-18H2,1-3H3
• InChIKey: RSBMOJCTQUBZMF-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-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylsulfanyl)benzamide
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0084357
• LogD (pH = 7.4): 2.5685315
• Log P: 4.2423253
• 摩尔折射率: 123.7886 cm^3
• 极化性: 47.46739 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: 3.96
• LOG S: -4.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6