ethyl 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]amino}propanoate

• ChemBase编号: 687015
• 分子式: C19H25FN2O5
• 平均质量: 380.4106032
• 单一同位素质量: 380.17475013
• SMILES: c1(C(=O)C2CN(C(=O)NCCC(=O)OCC)CCC2)c(ccc(c1)F)OC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C19H25FN2O5/c1-3-27-17(23)8-9-21-19(25)22-10-4-5-13(12-22)18(24)15-11-14(20)6-7-16(15)26-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,21,25)
• InChIKey: KIFMFVLZYUKLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]amino}propanoate
• IUPAC传统名: ethyl 3-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonylamino]propanoate
• 别名: ethyl N-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.251372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4931802
• LogD (pH = 7.4): 1.4931802
• Log P: 1.4931802
• 摩尔折射率: 96.859 cm^3
• 极化性: 37.16035 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: 3.3
• LOG S: -4.97
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5