1-[2-(2-{[3,5-bis(trifluoromethyl)phenyl]amino}ethyl)piperidin-1-yl]-2-chloroethan-1-one

• ChemBase编号: 95266
• 分子式: C17H19ClF6N2O
• 平均质量: 416.7889792
• 单一同位素质量: 416.10901024
• SMILES: N1(C(CCNc2cc(cc(c2)C(F)(F)F)C(F)(F)F)CCCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCCC1CCNc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H19ClF6N2O/c18-10-15(27)26-6-2-1-3-14(26)4-5-25-13-8-11(16(19,20)21)7-12(9-13)17(22,23)24/h7-9,14,25H,1-6,10H2
• InChIKey: WIXQJLQYXONCLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-{[3,5-bis(trifluoromethyl)phenyl]amino}ethyl)piperidin-1-yl]-2-chloroethan-1-one
• IUPAC传统名: 1-[2-(2-{[3,5-bis(trifluoromethyl)phenyl]amino}ethyl)piperidin-1-yl]-2-chloroethanone
• 别名: 2-chloro-1-(2-{2-[3,5-di(trifluoromethyl)anilino]ethyl}piperidino)ethan-1-one

登记号

• MDL号: MFCD00115924
• PubChem SID: 162081916
• PubChem CID: 2779464

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9411383
• LogD (pH = 7.4): 3.954523
• Log P: 3.9546964
• 摩尔折射率: 91.9203 cm^3
• 极化性: 32.933517 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true