3-ethyl-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 767376
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2)C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-18(17(23)24)8-5-9-20(11-18)16(22)14-10-19-15(21)13-7-4-3-6-12(13)14/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,19,21)(H,23,24)
• InChIKey: KVKKMGOEGGUHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-(1-oxo-2H-isoquinoline-4-carbonyl)piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(1-oxo-1,2-dihydroisoquinolin-4-yl)carbonyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.98805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16433582
• LogD (pH = 7.4): -1.4806008
• Log P: 1.6853275
• 摩尔折射率: 88.3805 cm^3
• 极化性: 33.542606 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -2.75
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3