4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 685640
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1(c([nH]nc1C)C)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22FN3O/c1-12-17(13(2)20-19-12)11-21-6-7-22-16(10-21)9-14-4-3-5-15(18)8-14/h3-5,8,16H,6-7,9-11H2,1-2H3,(H,19,20)
• InChIKey: OVOGPZNSLBORNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• Acid pKa: 15.047281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0698159
• LogD (pH = 7.4): 2.4107964
• Log P: 2.546861
• 摩尔折射率: 86.358 cm^3
• 极化性: 32.369766 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.38
• LOG S: -2.44
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4