N-butyl-3-[2-(methylsulfanyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 366810
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)NCCCC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C18H26N2O2S/c1-3-4-11-19-18(22)20-12-7-8-14(13-20)17(21)15-9-5-6-10-16(15)23-2/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3,(H,19,22)
• InChIKey: AFJBNDVPVYOKLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.183592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2425673
• LogD (pH = 7.4): 3.2425675
• Log P: 3.2425675
• 摩尔折射率: 96.5102 cm^3
• 极化性: 37.13963 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3