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

• ChemBase编号: 671843
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-19-8-4-5-16(11-19)12-20-15-25(9-10-26-20)14-18-13-23-24-21(18)17-6-2-1-3-7-17/h1-8,11,13,20H,9-10,12,14-15H2,(H,23,24)
• InChIKey: YPVYQCRJRUKLAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5343254
• LogD (pH = 7.4): 4.0314426
• Log P: 4.2490053
• 摩尔折射率: 101.381 cm^3
• 极化性: 39.79453 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.29
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5