3-(2-methoxyethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 599094
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cnc2c(c1)CCCC2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-10-8-19(18(23)24)7-4-9-21(13-19)17(22)15-11-14-5-2-3-6-16(14)20-12-15/h11-12H,2-10,13H2,1H3,(H,23,24)
• InChIKey: POFIZZWEDMHPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(5,6,7,8-tetrahydro-3-quinolinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7540288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1454789
• LogD (pH = 7.4): -1.4103252
• Log P: 0.86766976
• 摩尔折射率: 93.8411 cm^3
• 极化性: 35.837788 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.72
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5