N-[2-(2-fluorophenyl)-1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 464528
• 分子式: C27H29FN2O2S2
• 平均质量: 496.6597632
• 单一同位素质量: 496.1654484
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H29FN2O2S2/c1-29(27(32)25-12-7-17-34-25)23(18-20-8-3-5-10-22(20)28)19-13-15-30(16-14-19)26(31)21-9-4-6-11-24(21)33-2/h3-12,17,19,23H,13-16,18H2,1-2H3
• InChIKey: ZVIBRPRULYJFGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5964155
• LogD (pH = 7.4): 5.5964155
• Log P: 5.5964155
• 摩尔折射率: 139.0436 cm^3
• 极化性: 52.40286 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6