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

• ChemBase编号: 485962
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-16(22-19-18-13)17(21)20-11-5-8-15(12-20)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3
• InChIKey: QHIDEXWSIIDTFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3620656
• LogD (pH = 7.4): 3.3620658
• Log P: 3.3620658
• 摩尔折射率: 89.514 cm^3
• 极化性: 33.553566 Å^3
• 极化表面积: 46.09 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 46.09 Å^2