1-(2,2-dimethylpropyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 761507
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC1)CC(C)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-14(2,3)11-17-10-6-7-15(19,13(17)18)12-16-8-4-5-9-16/h19H,4-12H2,1-3H3
• InChIKey: AEAUGOZHAUSKGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0539155
• LogD (pH = 7.4): -0.7978176
• Log P: 1.3402735
• 摩尔折射率: 76.9149 cm^3
• 极化性: 30.253265 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: 2.54
• LOG S: -1.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4