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

• ChemBase编号: 373021
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(c(c1)O)OC)Cc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(16-18-7-5-4-6-8-18)11-13-24(14-12-23)17-19-9-10-21(27-2)20(25)15-19/h4-10,15,25H,3,11-14,16-17H2,1-2H3
• InChIKey: WRSAZLOTEVLJOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.855043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1101618
• LogD (pH = 7.4): 3.7704067
• Log P: 4.1636057
• 摩尔折射率: 110.1414 cm^3
• 极化性: 43.020157 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 3.83
• LOG S: -3.32
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5