2-(1-methylpiperidin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 792282
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: C(c1cc(CCNC(=O)CC2N(C)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CC1CCCCN1C)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O/c1-22-10-3-2-7-15(22)12-16(23)21-9-8-13-5-4-6-14(11-13)17(18,19)20/h4-6,11,15H,2-3,7-10,12H2,1H3,(H,21,23)
• InChIKey: ZBOSEDDSKDIBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(1-methylpiperidin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(1-methylpiperidin-2-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.325773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.25039306
• LogD (pH = 7.4): 1.0686927
• Log P: 3.123015
• 摩尔折射率: 84.6445 cm^3
• 极化性: 31.75947 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6