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

• ChemBase编号: 474150
• 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(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H18N4O3/c24-17(25)19(6-11-23(12-7-19)18-21-9-2-10-22-18)26-15-4-5-16-14(13-15)3-1-8-20-16/h1-5,8-10,13H,6-7,11-12H2,(H,24,25)
• InChIKey: MDAUZMJBXZLWRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8296711
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.34874532
• LogD (pH = 7.4): -1.0093946
• Log P: 1.0289966
• 摩尔折射率: 95.1268 cm^3
• 极化性: 37.39155 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