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

• ChemBase编号: 736741
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(n(c(cn1)CNC(=O)C1CCN(C(=O)C2CC2)CC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C16H24N4O2S/c1-19-13(10-18-16(19)23-2)9-17-14(21)11-5-7-20(8-6-11)15(22)12-3-4-12/h10-12H,3-9H2,1-2H3,(H,17,21)
• InChIKey: GNVXWBAAIJQALX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.256256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65408546
• LogD (pH = 7.4): 0.7474902
• Log P: 0.74885154
• 摩尔折射率: 91.3331 cm^3
• 极化性: 35.0545 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: -0.03
• LOG S: -2.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5