1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 316751
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(oc(nn1)C1CC1)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C17H18N4O/c18-12-17(14-4-2-1-3-5-14)8-10-21(11-9-17)16-20-19-15(22-16)13-6-7-13/h1-5,13H,6-11H2
• InChIKey: UVQREZPNQUCTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.470718
• LogD (pH = 7.4): 2.4707181
• Log P: 2.4707181
• 摩尔折射率: 84.6826 cm^3
• 极化性: 31.053732 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -4.22
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 3