1-[(2-hydroxyphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 521098
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(Cc2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C22H22N2O4/c25-20-6-2-1-4-17(20)15-24-12-9-22(10-13-24,21(26)27)28-18-7-8-19-16(14-18)5-3-11-23-19/h1-8,11,14,25H,9-10,12-13,15H2,(H,26,27)
• InChIKey: NHGBGSPZKPQLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxyphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-hydroxyphenyl)methyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(2-hydroxybenzyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1064713
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35254627
• LogD (pH = 7.4): 0.34249002
• Log P: 0.38029617
• 摩尔折射率: 104.6115 cm^3
• 极化性: 42.010822 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.37
• LOG S: -3.77
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5