1-(2,2-dimethylpropyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 650087
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCOCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOCC1)CC(C)(C)C
• InChI: InChI=1S/C15H28N2O3/c1-14(2,3)11-17-6-4-5-15(19,13(17)18)12-16-7-9-20-10-8-16/h19H,4-12H2,1-3H3
• InChIKey: RGPMILKHGLSYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-(4-morpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0336717
• LogD (pH = 7.4): 0.48373
• Log P: 0.7159755
• 摩尔折射率: 78.4484 cm^3
• 极化性: 30.957794 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.88
• LOG S: -0.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4