1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid

• ChemBase编号: 521271
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(C(=O)O)(CC1)CCCc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H26N2O4/c1-16-9-10-18(19(25)23-16)20(26)24-14-12-22(13-15-24,21(27)28)11-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10H,5,8,11-15H2,1H3,(H,23,25)(H,27,28)
• InChIKey: JKRFUCUTOGGXGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylic acid
• 别名: 1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4018517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4133414
• LogD (pH = 7.4): -0.34352627
• Log P: 2.5432222
• 摩尔折射率: 108.3352 cm^3
• 极化性: 40.716087 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.82
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 6