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

• ChemBase编号: 755551
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O2/c1-2-8-19(18(24)25)9-3-10-23(13-19)12-15-11-21-22-17(15)14-4-6-16(20)7-5-14/h2,4-7,11H,1,3,8-10,12-13H2,(H,21,22)(H,24,25)
• InChIKey: NRKPOHNONXMSFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3969922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0315067
• LogD (pH = 7.4): 1.0325372
• Log P: 1.0335637
• 摩尔折射率: 95.2437 cm^3
• 极化性: 37.209404 Å^3
• 极化表面积: 69.22 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: 3.05
• LOG S: -6.38
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6