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

• ChemBase编号: 397026
• 分子式: C23H29FN2OS
• 平均质量: 400.5525632
• 单一同位素质量: 400.19846278
• SMILES: C(=O)(c1c(SC)cccc1)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C23H29FN2OS/c1-25(23(27)21-5-3-4-6-22(21)28-2)17-19-12-15-26(16-13-19)14-11-18-7-9-20(24)10-8-18/h3-10,19H,11-17H2,1-2H3
• InChIKey: AULVIEBMTDIEQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3702146
• LogD (pH = 7.4): 2.988319
• Log P: 4.5426984
• 摩尔折射率: 117.5418 cm^3
• 极化性: 44.586864 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.01
• LOG S: -4.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6