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

• ChemBase编号: 62752
• 分子式: C16H19F6N3O5
• 平均质量: 447.3295792
• 单一同位素质量: 447.12289004
• SMILES: C1(C(=O)N)(NCC1)CCCc1cnccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• Canonical SMILES: NC(=O)C1(CCCc2cccnc2)CCN1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/C12H17N3O.2C2HF3O2/c13-11(16)12(6-8-15-12)5-1-3-10-4-2-7-14-9-10;2*3-2(4,5)1(6)7/h2,4,7,9,15H,1,3,5-6,8H2,(H2,13,16);2*(H,6,7)
• InChIKey: JEJKBRPJFDUJKN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606061
• PubChem SID: 162028491
• PubChem CID: 71298799

理论计算性质

• Acid pKa: 15.882562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0926719
• LogD (pH = 7.4): -1.6101882
• Log P: 0.33911046
• 摩尔折射率: 61.6193 cm^3
• 极化性: 24.247995 Å^3
• 极化表面积: 68.01 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