2-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}ethan-1-ol

• ChemBase编号: 95231
• 分子式: C13H18F3N3O
• 平均质量: 289.2967296
• 单一同位素质量: 289.14019687
• SMILES: N1(c2ccc(cn2)C(F)(F)F)CCN(CCO)CCC1
• Canonical SMILES: OCCN1CCCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O/c14-13(15,16)11-2-3-12(17-10-11)19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9H2
• InChIKey: YYTFBPWRLMWPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}ethanol
• 别名: 2-{4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl}ethan-1-ol

登记号

• MDL号: MFCD01312050
• PubChem SID: 162081881
• PubChem CID: 2779434

理论计算性质

• Acid pKa: 15.593172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1933217
• LogD (pH = 7.4): 0.5898116
• Log P: 1.5529006
• 摩尔折射率: 71.8247 cm^3
• 极化性: 26.012907 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true