ethyl 4-(2-phenoxyethyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase编号: 360994
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: n1(nccc1)c1ccc(CN2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H31N3O3/c1-2-31-25(30)26(15-20-32-24-7-4-3-5-8-24)13-18-28(19-14-26)21-22-9-11-23(12-10-22)29-17-6-16-27-29/h3-12,16-17H,2,13-15,18-21H2,1H3
• InChIKey: RSRXUSLWEIJRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7351197
• LogD (pH = 7.4): 3.505443
• Log P: 4.47433
• 摩尔折射率: 126.1526 cm^3
• 极化性: 49.504417 Å^3
• 极化表面积: 56.59 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: 4.91
• LOG S: -5.0
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8