1-cyclopentanecarbonyl-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 484562
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(nc(cs1)CNC(=O)C1CCN(C(=O)C2CCCC2)CC1)N(C)C
• Canonical SMILES: CN(c1scc(n1)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C18H28N4O2S/c1-21(2)18-20-15(12-25-18)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: NASJBYKNTNGUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.198438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8324583
• LogD (pH = 7.4): 1.8328679
• Log P: 1.8328731
• 摩尔折射率: 99.162 cm^3
• 极化性: 37.857327 Å^3
• 极化表面积: 65.54 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: 0.56
• LOG S: -2.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5