3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 334320
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-25-12-9-19(18(23)24)8-4-11-21(13-19)17(22)15-7-2-5-14-6-3-10-20-16(14)15/h2,5,7,20H,3-4,6,8-13H2,1H3,(H,23,24)
• InChIKey: WIHRQXWOQCNULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-(1,2,3,4-tetrahydro-8-quinolinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3134184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0361754
• LogD (pH = 7.4): -0.6865942
• Log P: 2.0509746
• 摩尔折射率: 97.044 cm^3
• 极化性: 36.101677 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5