1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-methyl-3-phenylpiperidine

• ChemBase编号: 439958
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(nnc(o1)CC)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-3-15-18-19-16(21-15)12-20-11-7-10-17(2,13-20)14-8-5-4-6-9-14/h4-6,8-9H,3,7,10-13H2,1-2H3
• InChIKey: PSFVSJZZFJURCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.44470796
• LogD (pH = 7.4): 2.1149514
• Log P: 2.519993
• 摩尔折射率: 85.0276 cm^3
• 极化性: 32.242027 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -2.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4