3-hydroxy-3-({[2-(1H-imidazol-2-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 378277
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1ncc[nH]1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1ncc[nH]1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)18-6-4-17(5-7-18)14-25-13-3-9-21(27,20(25)26)15-22-10-8-19-23-11-12-24-19/h4-7,11-12,16,22,27H,3,8-10,13-15H2,1-2H3,(H,23,24)
• InChIKey: KJCJDIMRKYMUJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(1H-imidazol-2-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[2-(1H-imidazol-2-yl)ethyl]amino}methyl)-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-({[2-(1H-imidazol-2-yl)ethyl]amino}methyl)-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.424759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8817445
• LogD (pH = 7.4): 0.32546994
• Log P: 1.8147886
• 摩尔折射率: 106.3341 cm^3
• 极化性: 41.301315 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -3.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 8