5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 793544
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: o1c(nnc1C)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C16H22N4O/c1-13-18-19-16(21-13)17-9-11-20-10-5-8-15(12-20)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,17,19)
• InChIKey: IRLTYNLBEDQAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.637264
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2231797
• LogD (pH = 7.4): 0.53488517
• Log P: 1.6025659
• 摩尔折射率: 85.8191 cm^3
• 极化性: 31.541473 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.16
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5