1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 620404
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c(nc(nc1)COc1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H26N4O3/c1-22(2,3)16-6-8-17(9-7-16)29-14-19-24-12-18(20(27)25-19)21(28)26-10-4-5-15(11-23)13-26/h6-9,12,15H,4-5,10,13-14H2,1-3H3,(H,24,25,27)
• InChIKey: MZYFMSPWZJQNCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[2-(4-tert-butylphenoxymethyl)-4-hydroxypyrimidine-5-carbonyl]piperidine-3-carbonitrile
• 别名: 1-({2-[(4-tert-butylphenoxy)methyl]-4-hydroxypyrimidin-5-yl}carbonyl)piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.565922
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.065982
• LogD (pH = 7.4): 4.0656977
• Log P: 4.0659857
• 摩尔折射率: 110.3481 cm^3
• 极化性: 41.560966 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.91
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 5