ethyl 4-benzyl-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 319350
• 分子式: C23H28ClNO4
• 平均质量: 417.92572
• 单一同位素质量: 417.17068606
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(c(c2)OC)O)Cl)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cc(Cl)c(c(c1)OC)O)Cc1ccccc1
• InChI: InChI=1S/C23H28ClNO4/c1-3-29-22(27)23(15-17-7-5-4-6-8-17)9-11-25(12-10-23)16-18-13-19(24)21(26)20(14-18)28-2/h4-8,13-14,26H,3,9-12,15-16H2,1-2H3
• InChIKey: KEWQUPYXMJUXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -4.1
• 极化表面积: 59.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.531835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0737817
• LogD (pH = 7.4): 4.506566
• Log P: 4.561693
• 摩尔折射率: 114.9462 cm^3
• 极化性: 44.910397 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8