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

• ChemBase编号: 446585
• 分子式: C18H17Cl2N3O4
• 平均质量: 410.25128
• 单一同位素质量: 409.0596114
• SMILES: c1(C(=O)N2CCC(C(=O)O)CC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N3O4/c19-13-2-1-3-14(20)11(13)8-15-21-9-12(16(24)22-15)17(25)23-6-4-10(5-7-23)18(26)27/h1-3,9-10H,4-8H2,(H,26,27)(H,21,22,24)
• InChIKey: UZQQXDKQKHBZRY-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-carboxylic acid
• IUPAC传统名: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-4-carboxylic acid
• 别名: 1-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2547486
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5667063
• LogD (pH = 7.4): 0.31120622
• Log P: 3.795506
• 摩尔折射率: 101.2263 cm^3
• 极化性: 38.101715 Å^3
• 极化表面积: 103.62 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: 2
• Log P: 1.62
• LOG S: -3.57
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4