methyl 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 845085
• 分子式: C22H23FN2O5
• 平均质量: 414.4268232
• 单一同位素质量: 414.15910007
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C22H23FN2O5/c1-29-19-10-7-16(23)12-18(19)20(26)15-4-3-11-25(13-15)22(28)24-17-8-5-14(6-9-17)21(27)30-2/h5-10,12,15H,3-4,11,13H2,1-2H3,(H,24,28)
• InChIKey: DVLIMCMAYFDHAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-[3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carbonylamino]benzoate
• 别名: methyl 4-({[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]carbonyl}amino)benzoate

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.2965276
• LogD (pH = 7.4): 3.2965252
• Log P: 3.2965276
• 摩尔折射率: 110.141 cm^3
• 极化性: 41.14336 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.645194
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.92
• LOG S: -5.68
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5