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

• ChemBase编号: 590342
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H32N4O3/c1-16(2)18-6-4-17(5-7-18)14-25-11-3-8-21(28,19(25)26)15-22-9-12-24-13-10-23-20(24)27/h4-7,16,22,28H,3,8-15H2,1-2H3,(H,23,27)
• InChIKey: GMVVPHNILHVHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-({[2-(2-oxoimidazolidin-1-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-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.430205
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.99606
• LogD (pH = 7.4): -0.35079998
• Log P: 0.86275077
• 摩尔折射率: 108.635 cm^3
• 极化性: 42.120518 Å^3
• 极化表面积: 84.91 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: 1.29
• LOG S: -3.13
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 8