ethyl 3-benzyl-1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 846584
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C1(C(=O)OCC)(CN(Cc2c(c(OC)ccc2)O)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccc(c1O)OC)Cc1ccccc1
• InChI: InChI=1S/C23H29NO4/c1-3-28-22(26)23(15-18-9-5-4-6-10-18)13-8-14-24(17-23)16-19-11-7-12-20(27-2)21(19)25/h4-7,9-12,25H,3,8,13-17H2,1-2H3
• InChIKey: XIGCUNPIAMJICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.464544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99607897
• LogD (pH = 7.4): 2.3987663
• Log P: 3.3561826
• 摩尔折射率: 109.9874 cm^3
• 极化性: 43.020386 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: 4.57
• LOG S: -3.02
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5