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

• ChemBase编号: 835411
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(Cc1nc(no1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)Cc1onc(n1)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)18-8-6-17(7-9-18)12-25-11-5-10-21(27,20(25)26)14-24(4)13-19-22-16(3)23-28-19/h6-9,15,27H,5,10-14H2,1-4H3
• InChIKey: NRXTWDXDBJMPQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4409075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0486364
• LogD (pH = 7.4): 2.247054
• Log P: 2.3382595
• 摩尔折射率: 109.2151 cm^3
• 极化性: 41.44715 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7