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

• ChemBase编号: 725361
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(c2nccnc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1nccnc1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H18N4O3/c24-18(25)19(5-10-23(11-6-19)17-13-20-8-9-22-17)26-15-3-4-16-14(12-15)2-1-7-21-16/h1-4,7-9,12-13H,5-6,10-11H2,(H,24,25)
• InChIKey: KVHLIOVKYSMNGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3174026
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26520595
• LogD (pH = 7.4): -1.6126813
• Log P: 0.51994324
• 摩尔折射率: 94.5162 cm^3
• 极化性: 37.38829 Å^3
• 极化表面积: 88.44 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: 1.98
• LOG S: -3.05
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 4