3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 693606
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)O)(CN(C(=O)CCn2c(=O)cccc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)CCn1ccccc1=O)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4/c1-15(2)7-10-19(18(24)25)9-5-12-21(14-19)17(23)8-13-20-11-4-3-6-16(20)22/h3-4,6-7,11H,5,8-10,12-14H2,1-2H3,(H,24,25)
• InChIKey: RBAVXRSTJDHEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methylbut-2-en-1-yl)-1-[3-(2-oxopyridin-1-yl)propanoyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methyl-2-buten-1-yl)-1-[3-(2-oxo-1(2H)-pyridinyl)propanoyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.361021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42846057
• LogD (pH = 7.4): -1.3216206
• Log P: 1.5961215
• 摩尔折射率: 97.2721 cm^3
• 极化性: 36.493454 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 6