[3-(cyclopropylmethyl)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol

• ChemBase编号: 851405
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)c1ccccc1F)CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c21-16-5-2-1-4-15(16)17-10-18(23-22-17)19(26)24-9-3-8-20(12-24,13-25)11-14-6-7-14/h1-2,4-5,10,14,25H,3,6-9,11-13H2,(H,22,23)
• InChIKey: KHZADEWFMPBOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 9.047102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.696073
• LogD (pH = 7.4): 2.6867602
• Log P: 2.6962001
• 摩尔折射率: 98.2101 cm^3
• 极化性: 38.16496 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.49
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5