N-(4-cyano-2-ethylphenyl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 786740
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1CC)C#N
• InChI: InChI=1S/C17H23N3OS/c1-3-15-9-13(10-18)6-7-16(15)19-17(21)20-8-4-5-14(11-20)12-22-2/h6-7,9,14H,3-5,8,11-12H2,1-2H3,(H,19,21)
• InChIKey: HGUPHNLEIRFCEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.228926
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5974448
• LogD (pH = 7.4): 3.597444
• Log P: 3.5974448
• 摩尔折射率: 93.878 cm^3
• 极化性: 35.15771 Å^3
• 极化表面积: 56.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.5
• 极化表面积: 56.13 Å^2