1-(1-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 369781
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c1-24-12-5-9-18(24)19(26)25-13-4-6-15(14-25)10-11-16-7-2-3-8-17(16)20(21,22)23/h2-3,5,7-9,12,15H,4,6,10-11,13-14H2,1H3
• InChIKey: ZYXPQAUKLBDPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(1-methylpyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.610928
• LogD (pH = 7.4): 4.610928
• Log P: 4.610928
• 摩尔折射率: 96.3471 cm^3
• 极化性: 35.321255 Å^3
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.5
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5