1-[(4-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 526752
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H24FN3O2/c1-14(2)17-7-10-23(21-17)19(18(24)25)8-11-22(12-9-19)13-15-3-5-16(20)6-4-15/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,24,25)
• InChIKey: VHKDPGCERYZVAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(3-isopropylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(4-fluorobenzyl)-4-(3-isopropyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4115517
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6451603
• LogD (pH = 7.4): 0.6125882
• Log P: 0.6461831
• 摩尔折射率: 105.1588 cm^3
• 极化性: 36.044117 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: 3.29
• LOG S: -6.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5