ethyl 1-(2,3-dihydroxypropyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 493231
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: C1(C(=O)OCC)(CCN(CC(O)CO)CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)CC(CO)O
• InChI: InChI=1S/C20H31NO4/c1-2-25-19(24)20(10-6-9-17-7-4-3-5-8-17)11-13-21(14-12-20)15-18(23)16-22/h3-5,7-8,18,22-23H,2,6,9-16H2,1H3
• InChIKey: KFOPQERETVRUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydroxypropyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydroxypropyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydroxypropyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.99759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08867527
• LogD (pH = 7.4): 1.6832122
• Log P: 2.4690695
• 摩尔折射率: 98.5415 cm^3
• 极化性: 38.83558 Å^3
• 极化表面积: 70.0 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.75
• 极化表面积: 70.0 Å^2