3-(2-methylpiperidin-1-yl)-N-[2-(trifluoromethoxy)phenyl]azetidine-1-carboxamide

• ChemBase编号: 476548
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: N1(C(=O)Nc2c(OC(F)(F)F)cccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-12-6-4-5-9-23(12)13-10-22(11-13)16(24)21-14-7-2-3-8-15(14)25-17(18,19)20/h2-3,7-8,12-13H,4-6,9-11H2,1H3,(H,21,24)
• InChIKey: UZBFXYHKWQXQNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpiperidin-1-yl)-N-[2-(trifluoromethoxy)phenyl]azetidine-1-carboxamide
• IUPAC传统名: 3-(2-methylpiperidin-1-yl)-N-[2-(trifluoromethoxy)phenyl]azetidine-1-carboxamide
• 别名: 3-(2-methylpiperidin-1-yl)-N-[2-(trifluoromethoxy)phenyl]azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.484327
• LogD (pH = 7.4): 3.2458029
• Log P: 3.9297023
• 摩尔折射率: 84.7425 cm^3
• 极化性: 32.964005 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.15
• LOG S: -4.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4