1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 826316
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: n1(CC(=O)N2CC(C(=O)O)(CC=C)CCC2)nccc1C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)Cn1nccc1C)C(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-3-6-15(14(20)21)7-4-9-17(11-15)13(19)10-18-12(2)5-8-16-18/h3,5,8H,1,4,6-7,9-11H2,2H3,(H,20,21)
• InChIKey: VPBSLIMZRDHRIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(5-methylpyrazol-1-yl)acetyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2476406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19491555
• LogD (pH = 7.4): -1.9186038
• Log P: 0.9695335
• 摩尔折射率: 89.7863 cm^3
• 极化性: 29.9448 Å^3
• 极化表面积: 75.43 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: 1.58
• LOG S: -2.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5