1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 593710
• 分子式: C18H17Cl2N3O4
• 平均质量: 410.25128
• 单一同位素质量: 409.0596114
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H17Cl2N3O4/c19-13-4-1-5-14(20)11(13)7-15-21-8-12(16(24)22-15)17(25)23-6-2-3-10(9-23)18(26)27/h1,4-5,8,10H,2-3,6-7,9H2,(H,26,27)(H,21,22,24)
• InChIKey: LYAVEILTYRFANT-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-3-carboxylic acid
• IUPAC传统名: 1-{2-[(2,6-dichlorophenyl)methyl]-4-hydroxypyrimidine-5-carbonyl}piperidine-3-carboxylic acid
• 别名: 1-{[2-(2,6-dichlorobenzyl)-4-hydroxypyrimidin-5-yl]carbonyl}piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2375033
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6962553
• LogD (pH = 7.4): 0.4534442
• Log P: 3.9414456
• 摩尔折射率: 101.0723 cm^3
• 极化性: 38.10171 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: 1.67
• LOG S: -3.62
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 4