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

• ChemBase编号: 586931
• 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(CO)(CCC1)CC
• Canonical SMILES: CCC1(CO)CCCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-2-19(13-24)8-5-9-23(12-19)18(25)16-10-14(21-22-16)11-26-17-7-4-3-6-15(17)20/h3-4,6-7,10,24H,2,5,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: QWMCYMLGARTMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3479025
• LogD (pH = 7.4): 2.3470376
• Log P: 2.3479147
• 摩尔折射率: 96.8023 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.49
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6