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

• ChemBase编号: 772892
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)CC)CCC1)N1CCCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H26N4O2S/c1-2-15(22)21-9-5-6-13(11-21)16(23)18-10-14-12-24-17(19-14)20-7-3-4-8-20/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: DFUGEBQBKFWABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propanoyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-propanoyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-propionyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.0858555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4258016
• LogD (pH = 7.4): 1.4261755
• Log P: 1.4261804
• 摩尔折射率: 94.5747 cm^3
• 极化性: 36.02438 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: -0.15
• LOG S: -2.94
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5