1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 472670
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(c2c(OC)cccc2)CC1)O
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C22H35N3O3/c1-21(2,3)16-25-11-7-10-22(27,20(25)26)17-23-12-14-24(15-13-23)18-8-5-6-9-19(18)28-4/h5-6,8-9,27H,7,10-17H2,1-4H3
• InChIKey: PGBHQBYRNWMVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(2-methoxyphenyl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-{[4-(2-methoxyphenyl)-1-piperazinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10039325
• LogD (pH = 7.4): 1.8575778
• Log P: 2.5150445
• 摩尔折射率: 112.3857 cm^3
• 极化性: 43.507427 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.53
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5