ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 462043
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: N1(C(=O)OCC)CCC(N[C@@H]2[C@H](COC2)OCC)CC1
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C14H26N2O4/c1-3-19-13-10-18-9-12(13)15-11-5-7-16(8-6-11)14(17)20-4-2/h11-13,15H,3-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: LQPMBDBUEOYOBS-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[(3S,4R)-4-ethoxyoxolan-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8535955
• LogD (pH = 7.4): -1.5047956
• Log P: 0.24778722
• 摩尔折射率: 74.9949 cm^3
• 极化性: 29.911898 Å^3
• 极化表面积: 60.03 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: 1.29
• LOG S: -1.38
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6