2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 559660
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(nc(cs1)C(=O)N)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C19H23N3O3S/c1-11-7-14(8-12(2)17(11)25-3)16(23)13-5-4-6-22(9-13)19-21-15(10-26-19)18(20)24/h7-8,10,13H,4-6,9H2,1-3H3,(H2,20,24)
• InChIKey: OVJKZFGICZKGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5132508
• LogD (pH = 7.4): 3.5132518
• Log P: 3.5132518
• 摩尔折射率: 102.4653 cm^3
• 极化性: 38.14165 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: 1.75
• LOG S: -3.42
• 极化表面积: 85.52 Å^2
• 可自由旋转的化学键: 5