N,N-dimethyl-4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide

• ChemBase编号: 411298
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N(C)C)CCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-23(2)16(25)9-10-17(26)24-11-3-4-14(12-24)18(27)13-5-7-15(8-6-13)19(20,21)22/h5-8,14H,3-4,9-12H2,1-2H3
• InChIKey: DNNHEARXHBCDKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide
• IUPAC传统名: N,N-dimethyl-4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}butanamide
• 别名: N,N-dimethyl-4-oxo-4-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}butanamide

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7434416
• LogD (pH = 7.4): 1.7434417
• Log P: 1.7434417
• 摩尔折射率: 94.7869 cm^3
• 极化性: 35.31597 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.6
• LOG S: -3.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5