4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 722130
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: C(C1CN(Cc2cc(OCc3ncccc3)ccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)Cc1cccc(c1)OCc1ccccn1)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)17-12-23(8-9-24-17)11-14-4-3-6-16(10-14)25-13-15-5-1-2-7-22-15/h1-7,10,17H,8-9,11-13H2
• InChIKey: ORFYRAJNBXGWDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[3-(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): 2.7306535
• LogD (pH = 7.4): 3.1332176
• Log P: 3.1416068
• 摩尔折射率: 87.1922 cm^3
• 极化性: 33.28694 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