1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 751145
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H20FN3O2/c19-14-5-3-13(4-6-14)18(24)7-9-22(10-8-18)17(23)16-11-15(20-21-16)12-1-2-12/h3-6,11-12,24H,1-2,7-10H2,(H,20,21)
• InChIKey: IBJYLCUQWCUFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.687347
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5154759
• LogD (pH = 7.4): 1.5134115
• Log P: 1.515593
• 摩尔折射率: 88.9283 cm^3
• 极化性: 33.08649 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.6
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3