1-(cyclohexylmethyl)-3-[(diethylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 622883
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)CC1CCCCC1)CC
• InChI: InChI=1S/C17H32N2O2/c1-3-18(4-2)14-17(21)11-8-12-19(16(17)20)13-15-9-6-5-7-10-15/h15,21H,3-14H2,1-2H3
• InChIKey: SOGDKJNLBXYUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[(diethylamino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[(diethylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-[(diethylamino)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2377632
• LogD (pH = 7.4): 0.0688602
• Log P: 2.1400712
• 摩尔折射率: 86.4738 cm^3
• 极化性: 33.935722 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -1.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3