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

• ChemBase编号: 62736
• 分子式: C18H23F6N3O5
• 平均质量: 475.3827392
• 单一同位素质量: 475.15419017
• SMILES: C(=O)(C1(NCC1)CCCc1cnccc1)N(C)C.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.CN(C(=O)C1(CCCc2cccnc2)CCN1)C
• InChI: InChI=1S/C14H21N3O.2C2HF3O2/c1-17(2)13(18)14(8-10-16-14)7-3-5-12-6-4-9-15-11-12;2*3-2(4,5)1(6)7/h4,6,9,11,16H,3,5,7-8,10H2,1-2H3;2*(H,6,7)
• InChIKey: HLYFLUVQURXUNL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD21606058
• PubChem SID: 162028475
• PubChem CID: 71298796

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6540036
• LogD (pH = 7.4): -1.2067369
• Log P: 0.7864626
• 摩尔折射率: 71.4127 cm^3
• 极化性: 27.931664 Å^3
• 极化表面积: 45.23 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