ethyl 4-{[3-(oxolan-3-yl)propyl]amino}piperidine-1-carboxylate

• ChemBase编号: 820101
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCCC1COCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCCC1COCC1
• InChI: InChI=1S/C15H28N2O3/c1-2-20-15(18)17-9-5-14(6-10-17)16-8-3-4-13-7-11-19-12-13/h13-14,16H,2-12H2,1H3
• InChIKey: GQWSKPPXWZAVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(oxolan-3-yl)propyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(oxolan-3-yl)propyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[3-(tetrahydrofuran-3-yl)propyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3329446
• LogD (pH = 7.4): -2.0233307
• Log P: 0.9032766
• 摩尔折射率: 78.6824 cm^3
• 极化性: 31.029112 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.29
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7