1-(2,3-dihydroxypropyl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 839107
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(CC1)CC(O)CO
• Canonical SMILES: OCC(CN1CCC(CC1)(Oc1ccc2c(c1)cccn2)C(=O)O)O
• InChI: InChI=1S/C18H22N2O5/c21-12-14(22)11-20-8-5-18(6-9-20,17(23)24)25-15-3-4-16-13(10-15)2-1-7-19-16/h1-4,7,10,14,21-22H,5-6,8-9,11-12H2,(H,23,24)
• InChIKey: MAQGDORHXTXSQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1711247
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3852196
• LogD (pH = 7.4): -2.3806565
• Log P: -2.3570807
• 摩尔折射率: 90.2728 cm^3
• 极化性: 36.74542 Å^3
• 极化表面积: 103.12 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: 7
• 质子供体: 3
• Log P: -1.52
• LOG S: -2.49
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 6