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

• ChemBase编号: 524277
• 分子式: C18H26FNO4
• 平均质量: 339.4017432
• 单一同位素质量: 339.18458654
• SMILES: C1(C(=O)OCC)(Cc2cc(F)ccc2)CCN(CC(O)CO)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC(CO)O)Cc1cccc(c1)F
• InChI: InChI=1S/C18H26FNO4/c1-2-24-17(23)18(11-14-4-3-5-15(19)10-14)6-8-20(9-7-18)12-16(22)13-21/h3-5,10,16,21-22H,2,6-9,11-13H2,1H3
• InChIKey: BXGSDYGHXWOAFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.776042
• LogD (pH = 7.4): 0.9914096
• Log P: 1.7226341
• 摩尔折射率: 89.5559 cm^3
• 极化性: 34.92539 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -2.11
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6