ethyl 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}acetate

• ChemBase编号: 438652
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C20H28N2O5/c1-5-27-17(23)11-21-20(25)22-8-6-7-15(12-22)18(24)16-9-13(2)19(26-4)14(3)10-16/h9-10,15H,5-8,11-12H2,1-4H3,(H,21,25)
• InChIKey: RTILISPBYAOHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonyl]amino}acetate
• IUPAC传统名: ethyl 2-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidine-1-carbonylamino]acetate
• 别名: ethyl N-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]carbonyl}glycinate

理论计算性质

JChem

• Acid pKa: 14.574242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1403084
• LogD (pH = 7.4): 2.1403084
• Log P: 2.1403084
• 摩尔折射率: 102.0256 cm^3
• 极化性: 39.107327 Å^3
• 极化表面积: 84.94 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: 3.92
• LOG S: -5.38
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4