2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine

• ChemBase编号: 732735
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(c2ccc(cc2)F)OCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C22H24FN3O2/c1-27-21-8-3-17(13-19(21)15-26-10-2-9-24-26)14-25-11-12-28-22(16-25)18-4-6-20(23)7-5-18/h2-10,13,22H,11-12,14-16H2,1H3
• InChIKey: JMXDMNXSOHAQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}morpholine
• 别名: 2-(4-fluorophenyl)-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3183246
• LogD (pH = 7.4): 3.5244598
• Log P: 3.617746
• 摩尔折射率: 118.1536 cm^3
• 极化性: 40.943214 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.7
• LOG S: -3.28
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6