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

• ChemBase编号: 855366
• 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)CNCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N4O3/c1-4-18-23-24-19(28-18)12-22-14-21(27)10-5-11-25(20(21)26)13-16-6-8-17(9-7-16)15(2)3/h6-9,15,22,27H,4-5,10-14H2,1-3H3
• InChIKey: BOHJSOICIXWKBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60608375
• LogD (pH = 7.4): 1.4651883
• Log P: 1.5012861
• 摩尔折射率: 108.6731 cm^3
• 极化性: 41.447216 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: 2.18
• LOG S: -3.88
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 8