1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 439012
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2CCC(C#N)(CC2)c2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1cnc(nc1O)C)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-13-20-11-15(16(23)21-13)17(24)22-9-7-18(12-19,8-10-22)14-5-3-2-4-6-14/h2-6,11H,7-10H2,1H3,(H,20,21,23)
• InChIKey: WEEKRRDEMCGHQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(4-hydroxy-2-methylpyrimidine-5-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.940628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5898023
• LogD (pH = 7.4): 2.589686
• Log P: 2.5898075
• 摩尔折射率: 90.4701 cm^3
• 极化性: 33.51966 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: 0.29
• LOG S: -3.37
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2