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

• ChemBase编号: 416543
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C20H28N2O5/c1-4-27-18(23)9-10-21-20(25)22-11-5-6-15(13-22)19(24)17-8-7-16(26-3)12-14(17)2/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,21,25)
• InChIKey: OEMXRMMJJZNKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.903025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8638996
• LogD (pH = 7.4): 1.8638997
• Log P: 1.8638997
• 摩尔折射率: 101.6838 cm^3
• 极化性: 39.181084 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.83
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5