1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 678371
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)cc(no1)CC(C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1onc(c1)CC(C)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15(2)12-17-13-18(25-22-17)19(24)23-10-8-20(14-21,9-11-23)16-6-4-3-5-7-16/h3-7,13,15H,8-12H2,1-2H3
• InChIKey: FFOCXKXGNFRPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9401555
• LogD (pH = 7.4): 2.9401562
• Log P: 2.9401562
• 摩尔折射率: 96.5745 cm^3
• 极化性: 36.197636 Å^3
• 极化表面积: 70.13 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: 2.25
• LOG S: -3.85
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 4