1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 351463
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1([nH]nc(c1)CN1CCC(C(=O)O)(Oc2c(F)cccc2)CC1)C(C)(C)C
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)Oc1ccccc1F
• InChI: InChI=1S/C20H26FN3O3/c1-19(2,3)17-12-14(22-23-17)13-24-10-8-20(9-11-24,18(25)26)27-16-7-5-4-6-15(16)21/h4-7,12H,8-11,13H2,1-3H3,(H,22,23)(H,25,26)
• InChIKey: VMQGEBCIOLTHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.978417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5582362
• LogD (pH = 7.4): 0.14417394
• Log P: 0.5644435
• 摩尔折射率: 100.6343 cm^3
• 极化性: 38.58538 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.74
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6