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

• ChemBase编号: 835617
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: C1(C(=O)OCC)(CCN(CC(O)CO)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC(CO)O
• InChI: InChI=1S/C19H29NO5/c1-2-24-18(23)19(10-13-25-17-6-4-3-5-7-17)8-11-20(12-9-19)14-16(22)15-21/h3-7,16,21-22H,2,8-15H2,1H3
• InChIKey: YBFNUGGINKMXIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997588
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1138749
• LogD (pH = 7.4): 0.6491341
• Log P: 1.3436011
• 摩尔折射率: 95.4331 cm^3
• 极化性: 37.761105 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.04
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8