1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 350803
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H22FN3O2/c19-16-6-4-14(5-7-16)10-17-13-22(8-9-24-17)18(23)3-1-2-15-11-20-21-12-15/h4-7,11-12,17H,1-3,8-10,13H2,(H,20,21)
• InChIKey: GBQDXQVCJIICLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-{2-[(4-fluorophenyl)methyl]morpholin-4-yl}-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 2-(4-fluorobenzyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.441684
• LogD (pH = 7.4): 2.4418259
• Log P: 2.4418278
• 摩尔折射率: 90.1993 cm^3
• 极化性: 34.15681 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.82
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6