2-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol

• ChemBase编号: 354892
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-19(2,25)13-6-5-9-23(11-13)18(24)16-10-14(21-22-16)12-26-17-8-4-3-7-15(17)20/h3-4,7-8,10,13,25H,5-6,9,11-12H2,1-2H3,(H,21,22)
• InChIKey: MZFSJCIDAUQTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol
• IUPAC传统名: 2-{1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-3-yl}propan-2-ol
• 别名: 2-[1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-3-yl]propan-2-ol

理论计算性质

JChem

• Acid pKa: 10.083681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.108134
• LogD (pH = 7.4): 2.1072695
• Log P: 2.1081462
• 摩尔折射率: 96.9154 cm^3
• 极化性: 36.42829 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 0.39
• LOG S: -2.17
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5