1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 562066
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(nns1)C
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H23N3OS/c1-13-6-3-4-8-16(13)10-9-15-7-5-11-21(12-15)18(22)17-14(2)19-20-23-17/h3-4,6,8,15H,5,7,9-12H2,1-2H3
• InChIKey: RBCHVKODMORZJV-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-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8754869
• LogD (pH = 7.4): 3.875487
• Log P: 3.875487
• 摩尔折射率: 94.5552 cm^3
• 极化性: 35.315594 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.15
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4