1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 321201
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(O)CNCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CNCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H28N2O3/c1-13-6-7-14(22-13)10-18-11-17(21)8-5-9-19(15(17)20)12-16(2,3)4/h6-7,18,21H,5,8-12H2,1-4H3
• InChIKey: QNRJDRZNQQBOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methylfuran-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-({[(5-methyl-2-furyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450902
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5298558
• LogD (pH = 7.4): 1.12865
• Log P: 1.5357091
• 摩尔折射率: 86.2324 cm^3
• 极化性: 33.685585 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.8
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6