2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 766422
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H19N3O3S/c1-23-13-6-2-4-11(8-13)15(21)12-5-3-7-20(9-12)17-19-14(10-24-17)16(18)22/h2,4,6,8,10,12H,3,5,7,9H2,1H3,(H2,18,22)
• InChIKey: GSAAZPCVQBGWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(3-methoxybenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.18757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.486408
• LogD (pH = 7.4): 2.486409
• Log P: 2.486409
• 摩尔折射率: 92.3829 cm^3
• 极化性: 34.62434 Å^3
• 极化表面积: 85.52 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.51
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5