1-(4-benzoylpiperidin-1-yl)-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 385941
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)c1ccccc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H32N2O2/c1-17(2)23-12-8-18(9-13-23)16-21(25)24-14-10-20(11-15-24)22(26)19-6-4-3-5-7-19/h3-7,17-18,20H,8-16H2,1-2H3
• InChIKey: YQADEHQERRFPLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzoylpiperidin-1-yl)-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-(4-benzoylpiperidin-1-yl)-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: {1-[(1-isopropylpiperidin-4-yl)acetyl]piperidin-4-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.319944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6416747
• LogD (pH = 7.4): 0.7684467
• Log P: 2.6930237
• 摩尔折射率: 105.9271 cm^3
• 极化性: 41.12839 Å^3
• 极化表面积: 40.62 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: 1.75
• LOG S: -3.3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5