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

• ChemBase编号: 607472
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H21N3O4S/c1-24-14-6-5-11(8-15(14)25-2)16(22)12-4-3-7-21(9-12)18-20-13(10-26-18)17(19)23/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H2,19,23)
• InChIKey: HSTJTZSWLJNFRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.189411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3287368
• LogD (pH = 7.4): 2.3287377
• Log P: 2.3287377
• 摩尔折射率: 98.8461 cm^3
• 极化性: 37.171368 Å^3
• 极化表面积: 94.75 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.71
• 极化表面积: 94.75 Å^2
• 可自由旋转的化学键: 6