2-(4-fluorophenyl)-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholine

• ChemBase编号: 693251
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC(C1)c1ccc(cc1)F)n1cccn1
• InChI: InChI=1S/C21H22FN3O2/c1-26-19-7-8-20(25-10-2-9-23-25)17(13-19)14-24-11-12-27-21(15-24)16-3-5-18(22)6-4-16/h2-10,13,21H,11-12,14-15H2,1H3
• InChIKey: GBIGZXDZZOCUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}morpholine
• 别名: 2-(4-fluorophenyl)-4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1086814
• LogD (pH = 7.4): 3.4244552
• Log P: 3.5512314
• 摩尔折射率: 102.9993 cm^3
• 极化性: 39.852028 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 3.04
• LOG S: -3.47
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5