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

• ChemBase编号: 827974
• 分子式: C19H21F3N2O
• 平均质量: 350.3780496
• 单一同位素质量: 350.16059796
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O/c20-19(21,22)16-7-2-1-6-15(16)10-9-14-5-4-12-24(13-14)18(25)17-8-3-11-23-17/h1-3,6-8,11,14,23H,4-5,9-10,12-13H2
• InChIKey: NGYAXUBANIXBDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.760446
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.3872523
• LogD (pH = 7.4): 4.387252
• Log P: 4.3872523
• 摩尔折射率: 91.4504 cm^3
• 极化性: 33.572754 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: 2.64
• LOG S: -4.01
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5