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

• ChemBase编号: 375360
• 分子式: C14H27N3O3
• 平均质量: 285.38248
• 单一同位素质量: 285.20524174
• SMILES: N1(C(=O)OCC)CCC(NC[C@H]2[C@H](O)CNCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C14H27N3O3/c1-2-20-14(19)17-7-4-12(5-8-17)16-9-11-3-6-15-10-13(11)18/h11-13,15-16,18H,2-10H2,1H3/t11-,13+/m0/s1
• InChIKey: ZDINPJPGDOQGBL-WCQYABFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.547228
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -7.319784
• LogD (pH = 7.4): -5.9050913
• Log P: -0.89206684
• 摩尔折射率: 77.025 cm^3
• 极化性: 30.650293 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -1.08
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5