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

• ChemBase编号: 651195
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C1(C(=O)O)(CN(Cc2cn(nc2)C)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)Cc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C18H22FN3O2/c1-21-11-15(10-20-21)12-22-8-2-7-18(13-22,17(23)24)9-14-3-5-16(19)6-4-14/h3-6,10-11H,2,7-9,12-13H2,1H3,(H,23,24)
• InChIKey: VQCBXYXXVVISHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11687093
• LogD (pH = 7.4): 0.111604944
• Log P: 0.118380144
• 摩尔折射率: 101.1454 cm^3
• 极化性: 34.208996 Å^3
• 极化表面积: 58.36 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: 2.02
• LOG S: -5.41
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5