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

• ChemBase编号: 631143
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: s1c(nnc1C)SCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CSc1nnc(s1)C
• InChI: InChI=1S/C18H24N4OS2/c1-14-20-21-18(25-14)24-13-17(23)19-16-8-5-10-22(12-16)11-9-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-13H2,1H3,(H,19,23)
• InChIKey: CSUBTVDORYNEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.919816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25495255
• LogD (pH = 7.4): 1.5143269
• Log P: 2.26455
• 摩尔折射率: 105.6111 cm^3
• 极化性: 40.186443 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7