4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 435918
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H25N3O3/c1-14-4-2-5-15(10-14)11-21-8-3-6-18(24,17(21)23)13-20-9-7-19-16(22)12-20/h2,4-5,10,24H,3,6-9,11-13H2,1H3,(H,19,22)
• InChIKey: TWXPEMLPLYWWRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-2-one
• 别名: 4-{[3-hydroxy-1-(3-methylbenzyl)-2-oxopiperidin-3-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.430145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8175175
• LogD (pH = 7.4): 0.21516027
• Log P: 0.2732583
• 摩尔折射率: 91.7199 cm^3
• 极化性: 35.463604 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.93
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4