3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide

• ChemBase编号: 420714
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(c1cc(C(=O)C2CN(CCC(=O)N)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)CCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)13-5-1-3-11(9-13)15(23)12-4-2-7-21(10-12)8-6-14(20)22/h1,3,5,9,12H,2,4,6-8,10H2,(H2,20,22)
• InChIKey: PYIPEOTUOAGYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide
• 别名: 3-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.837296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79590076
• LogD (pH = 7.4): 0.9730149
• Log P: 1.9593285
• 摩尔折射率: 80.613 cm^3
• 极化性: 30.069378 Å^3
• 极化表面积: 63.4 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: 1
• Log P: 1.69
• LOG S: -3.04
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5