1-(3-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 686065
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(nccc4)cc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C21H18N4O3/c22-14-16-4-2-10-24-19(16)25-11-7-21(8-12-25,20(26)27)28-17-5-6-18-15(13-17)3-1-9-23-18/h1-6,9-10,13H,7-8,11-12H2,(H,26,27)
• InChIKey: AEGFOMUFWASABT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1432774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.57820773
• LogD (pH = 7.4): -0.6000755
• Log P: 1.3629842
• 摩尔折射率: 102.3947 cm^3
• 极化性: 40.11443 Å^3
• 极化表面积: 99.34 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: 1
• Log P: 2.37
• LOG S: -3.83
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 4