1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 858196
• 分子式: C14H19N3O4
• 平均质量: 293.31836
• 单一同位素质量: 293.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]nc1C(=O)O)C(=O)O
• InChI: InChI=1S/C14H19N3O4/c1-2-4-14(13(20)21)5-3-6-17(9-14)8-10-7-15-16-11(10)12(18)19/h2,7H,1,3-6,8-9H2,(H,15,16)(H,18,19)(H,20,21)
• InChIKey: TUYJRMOGLIIESR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[(3-carboxy-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.586936
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2025023
• LogD (pH = 7.4): -4.5110726
• Log P: -1.3260684
• 摩尔折射率: 77.1473 cm^3
• 极化性: 29.036148 Å^3
• 极化表面积: 106.52 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: 6
• 质子供体: 3
• Log P: 0.69
• LOG S: -4.0
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 6