2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 571505
• 分子式: C18H23N3OS2
• 平均质量: 361.52472
• 单一同位素质量: 361.12825437
• SMILES: s1c(nnc1C)SCC(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1)CSc1nnc(s1)C
• InChI: InChI=1S/C18H23N3OS2/c1-14-19-20-18(24-14)23-13-17(22)21-11-5-8-16(12-21)10-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3
• InChIKey: OBTPVDZXHRHWHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-(2-phenylethyl)piperidine

理论计算性质

JChem

• Acid pKa: 18.756243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2291608
• LogD (pH = 7.4): 3.229163
• Log P: 3.229163
• 摩尔折射率: 101.8205 cm^3
• 极化性: 38.65876 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.2
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6