4-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}azetidin-3-yl)morpholine

• ChemBase编号: 621544
• 分子式: C18H25F3N4O
• 平均质量: 370.4125096
• 单一同位素质量: 370.1980461
• SMILES: N1(CC(N2CCOCC2)C1)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)N1CC(C1)N1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N4O/c19-18(20,21)14-1-2-17(22-11-14)24-5-3-15(4-6-24)25-12-16(13-25)23-7-9-26-10-8-23/h1-2,11,15-16H,3-10,12-13H2
• InChIKey: FTCOZAOYFPGTET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}azetidin-3-yl)morpholine
• 别名: 4-(1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5795472
• LogD (pH = 7.4): 1.3106699
• Log P: 2.0511155
• 摩尔折射率: 94.8628 cm^3
• 极化性: 35.289185 Å^3
• 极化表面积: 31.84 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.12
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4