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

• ChemBase编号: 667939
• 分子式: C18H26ClNO4
• 平均质量: 355.85634
• 单一同位素质量: 355.155036
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC(O)CO)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC(CO)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClNO4/c1-2-24-17(23)18(11-14-3-5-15(19)6-4-14)7-9-20(10-8-18)12-16(22)13-21/h3-6,16,21-22H,2,7-13H2,1H3
• InChIKey: HRRMRBHZWFIOAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99759
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35296294
• LogD (pH = 7.4): 1.4176252
• Log P: 2.183977
• 摩尔折射率: 94.1443 cm^3
• 极化性: 37.117268 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: 2.64
• LOG S: -2.21
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6