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

• ChemBase编号: 645315
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C21H22FN3O/c1-16-3-8-20(25-10-2-9-23-25)18(13-16)14-24-11-12-26-21(15-24)17-4-6-19(22)7-5-17/h2-10,13,21H,11-12,14-15H2,1H3
• InChIKey: SGHLGYBLBSFOHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3671172
• LogD (pH = 7.4): 3.9414368
• Log P: 4.2223244
• 摩尔折射率: 101.5773 cm^3
• 极化性: 39.102085 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.81
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4