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

• ChemBase编号: 336217
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(C(=O)OC)CC1)O
• Canonical SMILES: COC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C18H30N2O4/c1-24-16(21)15-6-10-19(11-7-15)13-18(23)8-3-9-20(17(18)22)12-14-4-2-5-14/h14-15,23H,2-13H2,1H3
• InChIKey: CCGTXYQYAGGCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1832855
• LogD (pH = 7.4): -0.4479165
• Log P: 0.7563226
• 摩尔折射率: 90.9256 cm^3
• 极化性: 35.84627 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: 1.31
• LOG S: -2.28
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5