2-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 370089
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-14-15(13-22(20-14)9-10-23)12-21-7-5-17(6-8-21)24-18-4-2-3-16(19)11-18/h2-4,11,13,17,23H,5-10,12H2,1H3
• InChIKey: YAIGVVBNOZSKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-methyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(3-fluorophenoxy)piperidin-1-yl]methyl}-3-methylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(3-fluorophenoxy)-1-piperidinyl]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77690876
• LogD (pH = 7.4): 0.97054356
• Log P: 1.578684
• 摩尔折射率: 102.5885 cm^3
• 极化性: 34.90691 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 1.83
• LOG S: -2.19
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6