3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide

• ChemBase编号: 679719
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: C(c1ccc(C(=O)C2CN(CCC(=O)N)CCC2)cc1)(F)(F)F
• Canonical SMILES: NC(=O)CCN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c17-16(18,19)13-5-3-11(4-6-13)15(23)12-2-1-8-21(10-12)9-7-14(20)22/h3-6,12H,1-2,7-10H2,(H2,20,22)
• InChIKey: JSNGOEYYFZOTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide
• IUPAC传统名: 3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide
• 别名: 3-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.878586
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8161082
• LogD (pH = 7.4): 0.9507834
• Log P: 1.9593285
• 摩尔折射率: 80.613 cm^3
• 极化性: 30.069235 Å^3
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.96
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 5