2-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 820717
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: C(=O)(N1C(CCN(C)C)CCCC1)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)Nc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C17H24F3N3O/c1-22(2)12-10-15-5-3-4-11-23(15)16(24)21-14-8-6-13(7-9-14)17(18,19)20/h6-9,15H,3-5,10-12H2,1-2H3,(H,21,24)
• InChIKey: BQJAJUJUZFIODW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(dimethylamino)ethyl]-N-[4-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.355705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.119899236
• LogD (pH = 7.4): 1.3339046
• Log P: 3.1913488
• 摩尔折射率: 90.0615 cm^3
• 极化性: 32.910503 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5