1-cyclopentanecarbonyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 431058
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(n(c(cn1)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-21-15(12-20-18(21)25-2)11-19-16(23)13-7-9-22(10-8-13)17(24)14-5-3-4-6-14/h12-14H,3-11H2,1-2H3,(H,19,23)
• InChIKey: PFUSYJWEENNYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5432223
• LogD (pH = 7.4): 1.6366276
• Log P: 1.6379889
• 摩尔折射率: 100.5351 cm^3
• 极化性: 38.72601 Å^3
• 极化表面积: 67.23 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: 1.1
• LOG S: -2.8
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5