methyl 1-{[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 817181
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C18H32N2O4/c1-17(2,3)12-20-9-5-8-18(23,16(20)22)13-19-10-6-14(7-11-19)15(21)24-4/h14,23H,5-13H2,1-4H3
• InChIKey: GIUMXQGBWLFXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.4435835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7861272
• LogD (pH = 7.4): -0.050758388
• Log P: 1.1534806
• 摩尔折射率: 92.5249 cm^3
• 极化性: 36.566135 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -1.93
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5