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

• ChemBase编号: 865510
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(c(c3)C)OC)C)CCC2)c(nns1)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H23N3O3S/c1-11-8-15(9-12(2)17(11)25-4)16(23)14-6-5-7-22(10-14)19(24)18-13(3)20-21-26-18/h8-9,14H,5-7,10H2,1-4H3
• InChIKey: HYLJUYCUHLVOGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.626875
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.976214
• LogD (pH = 7.4): 2.9762142
• Log P: 2.9762142
• 摩尔折射率: 102.194 cm^3
• 极化性: 37.934673 Å^3
• 极化表面积: 72.39 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: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.78
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3