1-(5-ethyl-2-methylpyrimidin-4-yl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 610582
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc(ncc1CC)C)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)c1nc(C)ncc1CC)c1ccccc1
• InChI: InChI=1S/C19H22N4/c1-3-16-13-21-15(2)22-18(16)23-11-9-19(14-20,10-12-23)17-7-5-4-6-8-17/h4-8,13H,3,9-12H2,1-2H3
• InChIKey: DIKOJNNMTFVJHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-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): 3.4324481
• LogD (pH = 7.4): 4.0728974
• Log P: 4.092862
• 摩尔折射率: 93.6882 cm^3
• 极化性: 34.80315 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.73
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3