N'-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]ethanediamide

• ChemBase编号: 782440
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C(c1c(CN2CC(CNC(=O)C(=O)N)CCC2)cccc1)(F)(F)F
• Canonical SMILES: NC(=O)C(=O)NCC1CCCN(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-6-2-1-5-12(13)10-22-7-3-4-11(9-22)8-21-15(24)14(20)23/h1-2,5-6,11H,3-4,7-10H2,(H2,20,23)(H,21,24)
• InChIKey: CKOYLZGOHLADKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]ethanediamide
• IUPAC传统名: N'-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]ethanediamide
• 别名: N-({1-[2-(trifluoromethyl)benzyl]piperidin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 11.759244
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9632057
• LogD (pH = 7.4): 0.7976226
• Log P: 1.4773245
• 摩尔折射率: 83.7363 cm^3
• 极化性: 31.253231 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5