ethyl 3-({3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 424500
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C21H30N2O5/c1-4-27-19(24)10-11-22-21(26)23-12-6-8-17(14-23)20(25)16-7-5-9-18(13-16)28-15(2)3/h5,7,9,13,15,17H,4,6,8,10-12,14H2,1-3H3,(H,22,26)
• InChIKey: LRJRYRQWYCVFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.123861
• LogD (pH = 7.4): 2.1238613
• Log P: 2.1238613
• 摩尔折射率: 105.81 cm^3
• 极化性: 41.090187 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.66
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6