3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 839721
• 分子式: C23H28FN3O2S
• 平均质量: 429.5507232
• 单一同位素质量: 429.18862637
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(F)cccc2)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2S/c1-30-20-11-9-19(10-12-20)26-23(29)27-14-4-5-17(16-27)8-13-22(28)25-15-18-6-2-3-7-21(18)24/h2-3,6-7,9-12,17H,4-5,8,13-16H2,1H3,(H,25,28)(H,26,29)
• InChIKey: LWKUHJRUDZRWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(2-fluorophenyl)methyl]carbamoyl}ethyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-{3-[(2-fluorobenzyl)amino]-3-oxopropyl}-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.446943
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.021123
• LogD (pH = 7.4): 4.0211225
• Log P: 4.021123
• 摩尔折射率: 121.1789 cm^3
• 极化性: 45.689354 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.33
• LOG S: -6.38
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6