3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 581266
• 分子式: C21H39N3O2
• 平均质量: 365.55326
• 单一同位素质量: 365.3042275
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC1)C1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)C1CCCCC1)CC(C)(C)C
• InChI: InChI=1S/C21H39N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h18,26H,4-17H2,1-3H3
• InChIKey: GYJUCMIRGQOLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(4-cyclohexylpiperazin-1-yl)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(4-cyclohexyl-1-piperazinyl)methyl]-1-(2,2-dimethylpropyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.676651
• LogD (pH = 7.4): 0.8621876
• Log P: 2.580866
• 摩尔折射率: 106.4382 cm^3
• 极化性: 42.101627 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -1.53
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5