N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 341775
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: n1c(csc1CNC(=O)C1CN(C(=O)COC)CCC1)C(C)(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-17(2,3)13-11-24-14(19-13)8-18-16(22)12-6-5-7-20(9-12)15(21)10-23-4/h11-12H,5-10H2,1-4H3,(H,18,22)
• InChIKey: WOELUWCSRUGUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(methoxyacetyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.542603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2759433
• LogD (pH = 7.4): 1.2760314
• Log P: 1.2760328
• 摩尔折射率: 93.1014 cm^3
• 极化性: 36.238853 Å^3
• 极化表面积: 71.53 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: 1.45
• LOG S: -3.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6