3-(3-methylbut-2-en-1-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 772635
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1cc2CCCCc2[nH]c1=O)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)8-10-21(20(26)27)9-5-11-23(13-21)19(25)16-12-15-6-3-4-7-17(15)22-18(16)24/h8,12H,3-7,9-11,13H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: OCSMLIINLOUSJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-(3-methylbut-2-en-1-yl)-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2531347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92494404
• LogD (pH = 7.4): -0.8032318
• Log P: 2.1934917
• 摩尔折射率: 105.0896 cm^3
• 极化性: 39.44496 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4