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

• ChemBase编号: 368403
• 分子式: C19H32N2O4
• 平均质量: 352.46838
• 单一同位素质量: 352.23620751
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN1CCC(C(=O)OCC)CC1)O
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C19H32N2O4/c1-2-25-17(22)16-7-11-20(12-8-16)14-19(24)9-4-10-21(18(19)23)13-15-5-3-6-15/h15-16,24H,2-14H2,1H3
• InChIKey: INHBVYDVAITMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-(cyclobutylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 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): -1.8264773
• LogD (pH = 7.4): -0.091108456
• Log P: 1.1131306
• 摩尔折射率: 95.6742 cm^3
• 极化性: 37.68158 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -2.78
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5