4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 737685
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(C1CN(Cc2ccc(OCc3ncccc3)cc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1ccc(cc1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)17-12-23(9-10-24-17)11-14-4-6-16(7-5-14)25-13-15-3-1-2-8-22-15/h1-8,17H,9-13H2
• InChIKey: NQRGVJUWEZXPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(pyridin-2-ylmethoxy)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.725196
• LogD (pH = 7.4): 3.1330457
• Log P: 3.1416068
• 摩尔折射率: 87.1922 cm^3
• 极化性: 33.28691 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.48
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6