4-[3-(1H-pyrazol-1-yl)propyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 749819
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: C(c1cc(CC2OCCN(C2)CCCn2nccc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CC1OCCN(C1)CCCn1cccn1)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)16-5-1-4-15(12-16)13-17-14-23(10-11-25-17)7-3-9-24-8-2-6-22-24/h1-2,4-6,8,12,17H,3,7,9-11,13-14H2
• InChIKey: YEOZQHWTQYMPSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-1-yl)propyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-[3-(pyrazol-1-yl)propyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-[3-(1H-pyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9388095
• LogD (pH = 7.4): 2.6687498
• Log P: 3.2119596
• 摩尔折射率: 101.9319 cm^3
• 极化性: 33.822834 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.32
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6