N-methyl-2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid

• ChemBase编号: 62746
• 分子式: C15H20F3N3O3
• 平均质量: 347.3328096
• 单一同位素质量: 347.14567618
• SMILES: C1(C(=O)NC)(NCC1)CCCc1ccncc1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2ccncc2)CCN1
• InChI: InChI=1S/C13H19N3O.C2HF3O2/c1-14-12(17)13(7-10-16-13)6-2-3-11-4-8-15-9-5-11;3-2(4,5)1(6)7/h4-5,8-9,16H,2-3,6-7,10H2,1H3,(H,14,17);(H,6,7)
• InChIKey: OZRABNHYTLKAEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• IUPAC传统名: N-methyl-2-[3-(pyridin-4-yl)propyl]azetidine-2-carboxamide; trifluoroacetic acid
• 别名: 2-(3-Pyridin-4-yl-propyl)-azetidine-2-carboxylic acid methylamide trifluoroacetic acid salt

登记号

• MDL号: MFCD21606059
• PubChem SID: 162028485
• PubChem CID: 71298797

理论计算性质

• Acid pKa: 15.48968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.94691
• LogD (pH = 7.4): -1.4074911
• Log P: 0.5627865
• 摩尔折射率: 66.516 cm^3
• 极化性: 26.088028 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false