1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 425637
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H23F3N2O/c1-14-11-18(24-12-14)19(26)25-10-4-5-15(13-25)8-9-16-6-2-3-7-17(16)20(21,22)23/h2-3,6-7,11-12,15,24H,4-5,8-10,13H2,1H3
• InChIKey: AAVQFKGIPJPBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.740759
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.9006734
• LogD (pH = 7.4): 4.9006734
• Log P: 4.9006734
• 摩尔折射率: 96.4916 cm^3
• 极化性: 35.32419 Å^3
• 极化表面积: 36.1 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: 1
• Log P: 3.1
• LOG S: -4.5
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5