1-cyclopropanecarbonyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 653130
• 分子式: C18H22F3NO
• 平均质量: 325.3685896
• 单一同位素质量: 325.16534899
• SMILES: N1(C(=O)C2CC2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C18H22F3NO/c19-18(20,21)16-6-2-1-5-14(16)8-7-13-4-3-11-22(12-13)17(23)15-9-10-15/h1-2,5-6,13,15H,3-4,7-12H2
• InChIKey: YDTZBCPQBUGTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(cyclopropylcarbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.82
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.3129883
• LogD (pH = 7.4): 4.3129888
• Log P: 4.3129888
• 摩尔折射率: 83.5428 cm^3
• 极化性: 31.276997 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 1