ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 687674
• 分子式: C27H33NO5
• 平均质量: 451.55462
• 单一同位素质量: 451.23587316
• SMILES: O1c2c(C=C(CN3CCC(C(=O)OCC)(CC3)CCOc3ccccc3)C1)cccc2OC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)CC1=Cc2c(OC1)c(OC)ccc2
• InChI: InChI=1S/C27H33NO5/c1-3-31-26(29)27(14-17-32-23-9-5-4-6-10-23)12-15-28(16-13-27)19-21-18-22-8-7-11-24(30-2)25(22)33-20-21/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: GHMHVNDMUJVITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(8-methoxy-2H-chromen-3-yl)methyl]-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): 2.0155053
• LogD (pH = 7.4): 3.7108247
• Log P: 4.1642513
• 摩尔折射率: 128.8313 cm^3
• 极化性: 50.24317 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.4
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7