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

• ChemBase编号: 717494
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: o1c(nnc1C)SCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C18H24N4O2S/c1-14-20-21-18(24-14)25-13-17(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: YKTHUHOVZPTXOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0355695
• LogD (pH = 7.4): 0.73260206
• Log P: 1.4709437
• 摩尔折射率: 101.2055 cm^3
• 极化性: 38.394093 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.31
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7