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

• ChemBase编号: 393878
• 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)COc1cc(F)ccc1)C(=O)N1CC(C(O)(C)C)CCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-19(2,25)13-5-4-8-23(11-13)18(24)17-10-15(21-22-17)12-26-16-7-3-6-14(20)9-16/h3,6-7,9-10,13,25H,4-5,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: RBXZWFKOLNABER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08373
• 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: 36.427963 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: 0.49
• LOG S: -2.25
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5