1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 667370
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1C)C)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-14-17(12-21-15(2)22-14)18(24)23-10-8-19(13-20,9-11-23)16-6-4-3-5-7-16/h3-7,12H,8-11H2,1-2H3
• InChIKey: CVQJNXKPTVWJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(2,4-dimethylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(2,4-dimethylpyrimidin-5-yl)carbonyl]-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): 1.7933574
• LogD (pH = 7.4): 1.7936077
• Log P: 1.7936109
• 摩尔折射率: 92.7672 cm^3
• 极化性: 34.658005 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.48
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 2