ethyl 4-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 753163
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)OCC)CCC(NCc2c(Oc3c(C)cccc3)nccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H27N3O3/c1-3-26-21(25)24-13-10-18(11-14-24)23-15-17-8-6-12-22-20(17)27-19-9-5-4-7-16(19)2/h4-9,12,18,23H,3,10-11,13-15H2,1-2H3
• InChIKey: FPWNXJZFLGCEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[2-(2-methylphenoxy)-3-pyridinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098563135
• LogD (pH = 7.4): 1.5452874
• Log P: 3.151888
• 摩尔折射率: 104.8391 cm^3
• 极化性: 40.794075 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.75
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5