1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 821482
• 分子式: C16H28N2O3
• 平均质量: 296.40512
• 单一同位素质量: 296.20999277
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C16H28N2O3/c19-14-5-9-17(10-6-14)12-16(21)7-2-8-18(15(16)20)11-13-3-1-4-13/h13-14,19,21H,1-12H2
• InChIKey: AAIYATMCXJYFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-[(4-hydroxy-1-piperidinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3039334
• LogD (pH = 7.4): -1.6755335
• Log P: -0.1446225
• 摩尔折射率: 81.4989 cm^3
• 极化性: 32.001778 Å^3
• 极化表面积: 64.01 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: 0.36
• LOG S: -1.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4