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

• ChemBase编号: 733459
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3OS/c1-16-19(26-23-22-16)20(25)24-14-8-13-21(15-24,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12H,8,13-15H2,1H3
• InChIKey: HTPLTYNNIUZQLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,3-diphenylpiperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3,3-diphenylpiperidine
• 别名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.984733
• LogD (pH = 7.4): 3.984733
• Log P: 3.984733
• 摩尔折射率: 115.2995 cm^3
• 极化性: 39.527294 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.93
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3