4-(4-chlorophenoxy)-1-(3-hydroxybenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 647548
• 分子式: C19H18ClNO5
• 平均质量: 375.80292
• 单一同位素质量: 375.08735036
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccc(Cl)cc1)c1cc(O)ccc1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)C(=O)c1cccc(c1)O)C(=O)O
• InChI: InChI=1S/C19H18ClNO5/c20-14-4-6-16(7-5-14)26-19(18(24)25)8-10-21(11-9-19)17(23)13-2-1-3-15(22)12-13/h1-7,12,22H,8-11H2,(H,24,25)
• InChIKey: HEANNQJKLCTEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3247874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.77052754
• LogD (pH = 7.4): -0.50683355
• Log P: 2.9300592
• 摩尔折射率: 95.8241 cm^3
• 极化性: 36.80849 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.46
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4