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

• ChemBase编号: 829318
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)COC)CCC1)N1CCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H26N4O3S/c1-24-11-15(22)21-8-4-5-13(10-21)16(23)18-9-14-12-25-17(19-14)20-6-2-3-7-20/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: IYIRSVBSOSECAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5511443
• LogD (pH = 7.4): 0.5515181
• Log P: 0.5515229
• 摩尔折射率: 96.4012 cm^3
• 极化性: 36.75452 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.46
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6