methyl 4-{[(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]methyl}benzoate

• ChemBase编号: 428222
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2ccc(C(=O)OC)cc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H28N2O6/c1-30-16-22(27)26-13-11-21(12-14-26)32-20-9-7-18(8-10-20)23(28)25-15-17-3-5-19(6-4-17)24(29)31-2/h3-10,21H,11-16H2,1-2H3,(H,25,28)
• InChIKey: MBUMAYOTZNXMSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}phenyl)formamido]methyl}benzoate
• 别名: methyl 4-{[(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.984569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6974198
• LogD (pH = 7.4): 1.6974199
• Log P: 1.6974199
• 摩尔折射率: 119.3099 cm^3
• 极化性: 45.62941 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.65
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7