3-[ethyl(pyridin-4-ylmethyl)amino]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 550331
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C(=O)(N1CC(N(Cc2ccncc2)CC)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Nc1ccccc1SC)Cc1ccncc1
• InChI: InChI=1S/C21H28N4OS/c1-3-24(15-17-10-12-22-13-11-17)18-7-6-14-25(16-18)21(26)23-19-8-4-5-9-20(19)27-2/h4-5,8-13,18H,3,6-7,14-16H2,1-2H3,(H,23,26)
• InChIKey: GNIJRHDOSNGTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[ethyl(pyridin-4-ylmethyl)amino]-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[ethyl(4-pyridinylmethyl)amino]-N-[2-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.452824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41459817
• LogD (pH = 7.4): 2.1645675
• Log P: 3.3007977
• 摩尔折射率: 114.5846 cm^3
• 极化性: 43.617336 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: 3.19
• LOG S: -3.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4