1-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperidine-3-carbonitrile

• ChemBase编号: 694038
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c18-9-12-5-4-8-21(11-12)17(23)14-10-19-15(20-16(14)22)13-6-2-1-3-7-13/h1-3,6-7,10,12H,4-5,8,11H2,(H,19,20,22)
• InChIKey: CDPCJVPKUIJQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-(4-hydroxy-2-phenylpyrimidine-5-carbonyl)piperidine-3-carbonitrile
• 别名: 1-[(4-hydroxy-2-phenylpyrimidin-5-yl)carbonyl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.782382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8320217
• LogD (pH = 7.4): 2.83185
• Log P: 2.8320253
• 摩尔折射率: 96.5068 cm^3
• 极化性: 32.428947 Å^3
• 极化表面积: 90.11 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.06
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2