2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 493021
• 分子式: C17H21F4N3O2
• 平均质量: 375.3611528
• 单一同位素质量: 375.15698981
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-11(25)22-8-7-13-4-2-3-9-24(13)16(26)23-12-5-6-15(18)14(10-12)17(19,20)21/h5-6,10,13H,2-4,7-9H2,1H3,(H,22,25)(H,23,26)
• InChIKey: RZXMGXHREOPTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-acetamidoethyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(acetylamino)ethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.430351
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3372688
• LogD (pH = 7.4): 2.3372686
• Log P: 2.3372688
• 摩尔折射率: 89.6524 cm^3
• 极化性: 32.521816 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.45
• LOG S: -4.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5