{4-ethyl-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanol

• ChemBase编号: 725717
• 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)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H24FN3O3/c1-2-19(13-24)7-9-23(10-8-19)18(25)16-11-14(21-22-16)12-26-17-6-4-3-5-15(17)20/h3-6,11,24H,2,7-10,12-13H2,1H3,(H,21,22)
• InChIKey: RFEFQBRVNGSJOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-ethyl-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanol
• IUPAC传统名: {4-ethyl-1-[5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}methanol
• 别名: [4-ethyl-1-({5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 10.084032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1919951
• LogD (pH = 7.4): 2.191131
• Log P: 2.1920073
• 摩尔折射率: 96.9563 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: 0.81
• LOG S: -2.53
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6