2-tert-butyl-5-[3-(3-methylphenyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 794798
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC(c3cc(ccc3)C)CCC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-14-7-5-8-15(11-14)16-9-6-10-24(13-16)19(26)17-12-22-20(21(2,3)4)23-18(17)25/h5,7-8,11-12,16H,6,9-10,13H2,1-4H3,(H,22,23,25)
• InChIKey: DVIJROKPBRUKIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.881573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.4092035
• LogD (pH = 7.4): 5.4090676
• Log P: 5.409207
• 摩尔折射率: 103.9651 cm^3
• 极化性: 39.107174 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3