ethyl 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 686845
• 分子式: C26H35NO5
• 平均质量: 441.5598
• 单一同位素质量: 441.25152323
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(c(cc2)OC)COC)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C26H35NO5/c1-4-31-25(28)26(14-17-32-23-8-6-5-7-9-23)12-15-27(16-13-26)19-21-10-11-24(30-3)22(18-21)20-29-2/h5-11,18H,4,12-17,19-20H2,1-3H3
• InChIKey: FNDDWFQDOPSAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-methoxy-3-(methoxymethyl)benzyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7839985
• LogD (pH = 7.4): 3.5248876
• Log P: 4.1066165
• 摩尔折射率: 125.8212 cm^3
• 极化性: 49.30279 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.01
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 8