1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 521368
• 分子式: C13H14ClNO5
• 平均质量: 299.70696
• 单一同位素质量: 299.05605023
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)O)c1cc(c(cc1)O)Cl
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1ccc(c(c1)Cl)O
• InChI: InChI=1S/C13H14ClNO5/c14-9-7-8(1-2-10(9)16)11(17)15-5-3-13(20,4-6-15)12(18)19/h1-2,7,16,20H,3-6H2,(H,18,19)
• InChIKey: PSXILMSFBFFWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(3-chloro-4-hydroxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.221457
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.675994
• LogD (pH = 7.4): -3.4142969
• Log P: 0.5959076
• 摩尔折射率: 71.5642 cm^3
• 极化性: 27.301561 Å^3
• 极化表面积: 98.07 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: 5
• 质子供体: 3
• Log P: -0.38
• LOG S: -0.48
• 极化表面积: 98.07 Å^2
• 可自由旋转的化学键: 2