3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 840049
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)18-7-5-17(6-8-18)13-25-12-4-10-21(27,20(25)26)14-22-11-9-19-23-16(3)28-24-19/h5-8,15,22,27H,4,9-14H2,1-3H3
• InChIKey: HGPOUUDHCGAIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74303776
• LogD (pH = 7.4): 0.96585345
• Log P: 2.121084
• 摩尔折射率: 108.6198 cm^3
• 极化性: 41.37127 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.27
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8