1-(cyclohexylmethyl)-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 543755
• 分子式: C20H37N3O2
• 平均质量: 351.52668
• 单一同位素质量: 351.28857744
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: CC(N1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H37N3O2/c1-17(2)22-13-11-21(12-14-22)16-20(25)9-6-10-23(19(20)24)15-18-7-4-3-5-8-18/h17-18,25H,3-16H2,1-2H3
• InChIKey: LQDIHGYRUBVUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-hydroxy-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-isopropylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-hydroxy-3-[(4-isopropyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0018303
• LogD (pH = 7.4): 0.69573134
• Log P: 2.0469577
• 摩尔折射率: 102.1941 cm^3
• 极化性: 40.25937 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: 2.43
• LOG S: -1.37
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4