3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 482228
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C21H28N4OS/c1-24(15-12-17-8-5-6-13-22-17)18-9-7-14-25(16-18)21(26)23-19-10-3-4-11-20(19)27-2/h3-6,8,10-11,13,18H,7,9,12,14-16H2,1-2H3,(H,23,26)
• InChIKey: SPCRVDNQIAFCJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.4528265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36185703
• LogD (pH = 7.4): 2.1157763
• Log P: 3.2624743
• 摩尔折射率: 114.0132 cm^3
• 极化性: 43.54334 Å^3
• 极化表面积: 48.47 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: 2.89
• LOG S: -4.48
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5