ethyl 4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 455315
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: N1(C(=O)OCC)CCC(CC1)NCCOc1c(Cl)cccc1C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H25ClN2O3/c1-3-22-17(21)20-10-7-14(8-11-20)19-9-12-23-16-13(2)5-4-6-15(16)18/h4-6,14,19H,3,7-12H2,1-2H3
• InChIKey: NKBMDYFENVWBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(2-chloro-6-methylphenoxy)ethyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3857306
• LogD (pH = 7.4): 0.6444348
• Log P: 2.7984366
• 摩尔折射率: 91.1861 cm^3
• 极化性: 35.78837 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7