1-(3,5-dichloropyridin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 443386
• 分子式: C11H12Cl2N2O3
• 平均质量: 291.13058
• 单一同位素质量: 290.02249761
• SMILES: c1(ncc(cc1Cl)Cl)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Clc1cnc(c(c1)Cl)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C11H12Cl2N2O3/c12-7-5-8(13)9(14-6-7)15-3-1-11(18,2-4-15)10(16)17/h5-6,18H,1-4H2,(H,16,17)
• InChIKey: WHYPMJWCODXSMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloropyridin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3,5-dichloropyridin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(3,5-dichloropyridin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2906702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.62377447
• LogD (pH = 7.4): -1.7616421
• Log P: 1.2919036
• 摩尔折射率: 68.1015 cm^3
• 极化性: 25.995037 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.41
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2