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

• ChemBase编号: 740594
• 分子式: C13H26N2O2
• 平均质量: 242.35774
• 单一同位素质量: 242.19942808
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O2/c1-12(2,3)9-15-8-6-7-13(17,11(15)16)10-14(4)5/h17H,6-10H2,1-5H3
• InChIKey: MZPSSWFPFPNDCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.231199
• LogD (pH = 7.4): -0.6077251
• Log P: 0.934476
• 摩尔折射率: 69.3739 cm^3
• 极化性: 27.299047 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -0.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3