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

• ChemBase编号: 351800
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: n1(ncc(c1)CN1CC(C(=O)O)(CCC1)CCCOC)c1cc(F)ccc1
• Canonical SMILES: COCCCC1(CCCN(C1)Cc1cnn(c1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H26FN3O3/c1-27-10-4-8-20(19(25)26)7-3-9-23(15-20)13-16-12-22-24(14-16)18-6-2-5-17(21)11-18/h2,5-6,11-12,14H,3-4,7-10,13,15H2,1H3,(H,25,26)
• InChIKey: XWQIXFODATWJFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2782888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29248255
• LogD (pH = 7.4): 0.28501692
• Log P: 0.29368958
• 摩尔折射率: 101.7896 cm^3
• 极化性: 39.333813 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.88
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 8