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

• ChemBase编号: 499482
• 分子式: C15H30N2O2
• 平均质量: 270.4109
• 单一同位素质量: 270.23072821
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(CC)CC)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)CC(C)(C)C)CC
• InChI: InChI=1S/C15H30N2O2/c1-6-16(7-2)12-15(19)9-8-10-17(13(15)18)11-14(3,4)5/h19H,6-12H2,1-5H3
• InChIKey: LFDDIBNWWGKNDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4508295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7297423
• LogD (pH = 7.4): -0.42311898
• Log P: 1.6480919
• 摩尔折射率: 78.8711 cm^3
• 极化性: 30.980993 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: 2.92
• LOG S: -1.2
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3