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

• ChemBase编号: 334021
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C19H26N2O5/c1-4-26-17(22)11-20-19(24)21-9-5-6-14(12-21)18(23)16-8-7-15(25-3)10-13(16)2/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,20,24)
• InChIKey: JIINKQUVNPJFEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.491979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.626887
• LogD (pH = 7.4): 1.6268868
• Log P: 1.626887
• 摩尔折射率: 96.9844 cm^3
• 极化性: 37.347427 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: 3.42
• LOG S: -4.51
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4