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

• ChemBase编号: 772379
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: N1(C(=O)NCC(=O)OCC)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C23H25FN2O4/c1-2-30-21(27)14-25-23(29)26-12-6-9-18(15-26)22(28)17-10-11-19(20(24)13-17)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,2,6,9,12,14-15H2,1H3,(H,25,29)
• InChIKey: IFNQNTCPUAESCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.103903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.061064
• LogD (pH = 7.4): 3.061064
• Log P: 3.061064
• 摩尔折射率: 110.8326 cm^3
• 极化性: 43.625965 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -6.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5