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

• ChemBase编号: 316037
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)Cn2c(=O)cccc2)CCC1)CC=C(C)C
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cn1ccccc1=O)C(=O)O)C
• InChI: InChI=1S/C18H24N2O4/c1-14(2)7-9-18(17(23)24)8-5-11-20(13-18)16(22)12-19-10-4-3-6-15(19)21/h3-4,6-7,10H,5,8-9,11-13H2,1-2H3,(H,23,24)
• InChIKey: YADRCMRCBQUSTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3932323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22127756
• LogD (pH = 7.4): -1.5341017
• Log P: 1.3591088
• 摩尔折射率: 92.5727 cm^3
• 极化性: 34.658203 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.22
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 5