N-[2-(methylsulfanyl)phenyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 830248
• 分子式: C23H28N2O3S
• 平均质量: 412.54502
• 单一同位素质量: 412.18206377
• SMILES: C(=O)(N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C23H28N2O3S/c1-16(2)28-19-10-6-8-17(14-19)22(26)18-9-7-13-25(15-18)23(27)24-20-11-4-5-12-21(20)29-3/h4-6,8,10-12,14,16,18H,7,9,13,15H2,1-3H3,(H,24,27)
• InChIKey: XSEFGBPHLSYTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-(3-isopropoxybenzoyl)-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.456774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5519485
• LogD (pH = 7.4): 4.551945
• Log P: 4.551949
• 摩尔折射率: 119.8256 cm^3
• 极化性: 45.555714 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4