ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 850642
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c1(CN2CCC(C(=O)OCC)(CCc3ccccc3)CC2)c(O)cccc1OC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c(O)cccc1OC)CCc1ccccc1
• InChI: InChI=1S/C24H31NO4/c1-3-29-23(27)24(13-12-19-8-5-4-6-9-19)14-16-25(17-15-24)18-20-21(26)10-7-11-22(20)28-2/h4-11,26H,3,12-18H2,1-2H3
• InChIKey: ILZJYRDFLDSWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-hydroxy-6-methoxyphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2-hydroxy-6-methoxybenzyl)-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 8.079671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7682065
• LogD (pH = 7.4): 3.4804852
• Log P: 3.9599307
• 摩尔折射率: 114.7424 cm^3
• 极化性: 44.86205 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -4.4
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6