1-ethyl-3-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 536897
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(n(c(cn1)CNC(=O)C1(CN(CCC1)CC)C)C)SC
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C15H26N4OS/c1-5-19-8-6-7-15(2,11-19)13(20)16-9-12-10-17-14(21-4)18(12)3/h10H,5-9,11H2,1-4H3,(H,16,20)
• InChIKey: XKABEQPCNJTFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-ethyl-3-methyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.423656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7071518
• LogD (pH = 7.4): -0.54355454
• Log P: 1.8108907
• 摩尔折射率: 88.7583 cm^3
• 极化性: 34.229404 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5