4-(3-fluorophenoxy)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 496142
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1(nccc1)c1cc(c(CN2CCC(Oc3cc(F)ccc3)CC2)cc1)C
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C22H24FN3O/c1-17-14-20(26-11-3-10-24-26)7-6-18(17)16-25-12-8-21(9-13-25)27-22-5-2-4-19(23)15-22/h2-7,10-11,14-15,21H,8-9,12-13,16H2,1H3
• InChIKey: IVRJIWFAZFVRHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-fluorophenoxy)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 4-(3-fluorophenoxy)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: 4-(3-fluorophenoxy)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2508867
• LogD (pH = 7.4): 2.9415455
• Log P: 4.3087955
• 摩尔折射率: 106.2042 cm^3
• 极化性: 40.935978 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.61
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5