N-(3-carbamoyl-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 781963
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: C(=O)(N1CCC(CC1)CSC)Nc1c(c(C(=O)N)ccc1)C
• Canonical SMILES: CSCC1CCN(CC1)C(=O)Nc1cccc(c1C)C(=O)N
• InChI: InChI=1S/C16H23N3O2S/c1-11-13(15(17)20)4-3-5-14(11)18-16(21)19-8-6-12(7-9-19)10-22-2/h3-5,12H,6-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: GGGILCRFFUZTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-2-methylphenyl)-4-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-2-methylphenyl]-4-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.259275
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1058629
• LogD (pH = 7.4): 2.1058629
• Log P: 2.1058633
• 摩尔折射率: 92.7326 cm^3
• 极化性: 34.329548 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.94
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4