3-(prop-2-en-1-yl)-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 401868
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(c1c2NCCCc2ccc1)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1cccc2c1NCCC2)C(=O)O
• InChI: InChI=1S/C19H24N2O3/c1-2-9-19(18(23)24)10-5-12-21(13-19)17(22)15-8-3-6-14-7-4-11-20-16(14)15/h2-3,6,8,20H,1,4-5,7,9-13H2,(H,23,24)
• InChIKey: BKAVGFBPEGHNQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3726077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0304067
• LogD (pH = 7.4): 0.293712
• Log P: 3.0073075
• 摩尔折射率: 95.0092 cm^3
• 极化性: 35.14186 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.1
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4