2-[(3-fluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholine

• ChemBase编号: 416971
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(cn(nc1)C)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H20FN3O/c1-19-10-14(9-18-19)11-20-5-6-21-16(12-20)8-13-3-2-4-15(17)7-13/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
• InChIKey: VEMARMAYLNYXGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]morpholine
• 别名: 2-(3-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2270147
• LogD (pH = 7.4): 2.2784848
• Log P: 2.3396056
• 摩尔折射率: 91.8328 cm^3
• 极化性: 30.608976 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.66
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4