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

• ChemBase编号: 517136
• 分子式: C19H21F3N4
• 平均质量: 362.3920496
• 单一同位素质量: 362.17183135
• SMILES: N1(CC(C1)c1ncccc1)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)N1CC(C1)c1ccccn1)(F)F
• InChI: InChI=1S/C19H21F3N4/c20-19(21,22)15-4-5-18(24-11-15)25-9-6-16(7-10-25)26-12-14(13-26)17-3-1-2-8-23-17/h1-5,8,11,14,16H,6-7,9-10,12-13H2
• InChIKey: IXCZMJYCBXYXAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37655902
• LogD (pH = 7.4): 2.2618406
• Log P: 2.968807
• 摩尔折射率: 94.7888 cm^3
• 极化性: 34.993183 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.08
• LOG S: -2.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4