5-[3-(3-methylphenyl)piperidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 719199
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C20H22N6O2/c1-14-4-2-5-15(8-14)16-6-3-7-25(10-16)20(28)17-9-22-18(24-19(17)27)11-26-13-21-12-23-26/h2,4-5,8-9,12-13,16H,3,6-7,10-11H2,1H3,(H,22,24,27)
• InChIKey: LLBQRZCPQXYGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-methylphenyl)piperidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(3-methylphenyl)piperidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[3-(3-methylphenyl)piperidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.771724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9045122
• LogD (pH = 7.4): 2.9045458
• Log P: 2.904728
• 摩尔折射率: 117.8391 cm^3
• 极化性: 39.130993 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4