1-[(prop-2-en-1-yloxy)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 781430
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(C(=O)OCC=C)CC1
• Canonical SMILES: C=CCOC(=O)N1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-2-12-25-18(24)21-10-7-19(8-11-21,17(22)23)26-15-5-6-16-14(13-15)4-3-9-20-16/h2-6,9,13H,1,7-8,10-12H2,(H,22,23)
• InChIKey: YXXPJNYXIZGDEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(prop-2-en-1-yloxy)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(prop-2-en-1-yloxy)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-[(allyloxy)carbonyl]-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.523559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42633167
• LogD (pH = 7.4): -1.0253826
• Log P: 1.1763644
• 摩尔折射率: 93.0755 cm^3
• 极化性: 37.482117 Å^3
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.62
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 6