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

• ChemBase编号: 62730
• 分子式: C17H21F6N3O5
• 平均质量: 461.3561592
• 单一同位素质量: 461.13854011
• SMILES: C1(C(=O)NC)(NCC1)CCCc1cnccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CNC(=O)C1(CCCc2cccnc2)CCN1
• InChI: InChI=1S/C13H19N3O.2C2HF3O2/c1-14-12(17)13(7-9-16-13)6-2-4-11-5-3-8-15-10-11;2*3-2(4,5)1(6)7/h3,5,8,10,16H,2,4,6-7,9H2,1H3,(H,14,17);2*(H,6,7)
• InChIKey: YWYOFMDEMIWMOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606057
• PubChem SID: 162028469
• PubChem CID: 71298795

理论计算性质

• Acid pKa: 15.506291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8727362
• LogD (pH = 7.4): -1.4049753
• Log P: 0.5627865
• 摩尔折射率: 66.516 cm^3
• 极化性: 26.089499 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 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