ethyl 1-(2,3-dihydroxypropyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 493388
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC(O)CO)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC(CO)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29NO5/c1-3-25-18(23)19(12-15-5-4-6-17(11-15)24-2)7-9-20(10-8-19)13-16(22)14-21/h4-6,11,16,21-22H,3,7-10,12-14H2,1-2H3
• InChIKey: DZYCDYDHQABHJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,3-dihydroxypropyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2,3-dihydroxypropyl)-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dihydroxypropyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.99759
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1097342
• LogD (pH = 7.4): 0.6605029
• Log P: 1.4222609
• 摩尔折射率: 95.8027 cm^3
• 极化性: 37.75845 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.85
• LOG S: -1.66
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6