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

• ChemBase编号: 346402
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)c(nns1)C
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H19N3O3S/c1-11-16(24-19-18-11)17(22)20-9-5-6-12(10-20)15(21)13-7-3-4-8-14(13)23-2/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: UANKZDWFRYZJGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.920573
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9493711
• LogD (pH = 7.4): 1.9493713
• Log P: 1.9493713
• 摩尔折射率: 92.1116 cm^3
• 极化性: 34.42054 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: 1.63
• LOG S: -2.75
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 3