3-(4-methoxy-3,5-dimethylbenzoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 354425
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: c1(nc(sc1)C)C(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C20H24N2O3S/c1-12-8-16(9-13(2)19(12)25-4)18(23)15-6-5-7-22(10-15)20(24)17-11-26-14(3)21-17/h8-9,11,15H,5-7,10H2,1-4H3
• InChIKey: PZWIGKJKIRWFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.626553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2913718
• LogD (pH = 7.4): 3.2913747
• Log P: 3.2913747
• 摩尔折射率: 102.7975 cm^3
• 极化性: 38.75061 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.51
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 3