1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-4-carbonitrile

• ChemBase编号: 605996
• 分子式: C18H16Cl2N4O2
• 平均质量: 391.25124
• 单一同位素质量: 390.06503113
• SMILES: c1(C(=O)N2CCC(C#N)CC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H16Cl2N4O2/c19-14-2-1-3-15(20)12(14)8-16-22-10-13(17(25)23-16)18(26)24-6-4-11(9-21)5-7-24/h1-3,10-11H,4-8H2,(H,22,23,25)
• InChIKey: JBHMOXHZNGSEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-4-carbonitrile
• 别名: 1-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.856233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.777237
• LogD (pH = 7.4): 3.777092
• Log P: 3.7772396
• 摩尔折射率: 100.2056 cm^3
• 极化性: 37.35605 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.56
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 3