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

• ChemBase编号: 649258
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1c(CCNC(=O)CCC2CN(CCC2)C)cccc1)(F)(F)F
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-23-12-4-5-14(13-23)8-9-17(24)22-11-10-15-6-2-3-7-16(15)18(19,20)21/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,22,24)
• InChIKey: POJIEXHELYRERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420009
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.038439833
• LogD (pH = 7.4): 1.5875036
• Log P: 3.2821202
• 摩尔折射率: 89.5293 cm^3
• 极化性: 33.584816 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.19
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7