1-(5-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 794444
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C21H18N4O3/c22-13-15-3-6-19(24-14-15)25-10-7-21(8-11-25,20(26)27)28-17-4-5-18-16(12-17)2-1-9-23-18/h1-6,9,12,14H,7-8,10-11H2,(H,26,27)
• InChIKey: ORKRUMGIMQIGIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(5-cyanopyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2067432
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.69190687
• LogD (pH = 7.4): -0.57291955
• Log P: 1.4830403
• 摩尔折射率: 102.3947 cm^3
• 极化性: 40.112484 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