1-[1-(propan-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 689303
• 分子式: C21H29F3N2O
• 平均质量: 382.4629696
• 单一同位素质量: 382.22319822
• SMILES: C(c1ccc(C(=O)C2CN(C3CCN(CC3)C(C)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H29F3N2O/c1-15(2)25-12-9-19(10-13-25)26-11-3-4-17(14-26)20(27)16-5-7-18(8-6-16)21(22,23)24/h5-8,15,17,19H,3-4,9-14H2,1-2H3
• InChIKey: GCGLEWATFRVLAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidin-4-yl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: (1'-isopropyl-1,4'-bipiperidin-3-yl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.455738
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7886415
• LogD (pH = 7.4): 1.8889807
• Log P: 3.8514643
• 摩尔折射率: 102.6253 cm^3
• 极化性: 38.711582 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3