N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 756185
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(nc(cs1)CNC(=O)C1CN(C(=O)N(C)C)CCC1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-20(2)17(24)22-9-5-6-13(11-22)15(23)18-10-14-12-25-16(19-14)21-7-3-4-8-21/h12-13H,3-11H2,1-2H3,(H,18,23)
• InChIKey: SZRDFOONLRMYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-1,3-dicarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.99

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.099387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83907235
• LogD (pH = 7.4): 0.83944625
• Log P: 0.8394511
• 摩尔折射率: 98.4179 cm^3
• 极化性: 37.17838 Å^3
• 极化表面积: 68.78 Å^2