methyl 4-methoxy-3-{[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 768375
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cccc(n1)C)OC
• InChI: InChI=1S/C20H24N4O4/c1-14-5-4-6-18(21-14)23-9-11-24(12-10-23)20(26)22-16-13-15(19(25)28-3)7-8-17(16)27-2/h4-8,13H,9-12H2,1-3H3,(H,22,26)
• InChIKey: WSXCPUCPJYYLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-{[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-methoxy-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonylamino]benzoate
• 别名: methyl 4-methoxy-3-({[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.668392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90647906
• LogD (pH = 7.4): 2.2114828
• Log P: 2.4169636
• 摩尔折射率: 107.1763 cm^3
• 极化性: 39.71223 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.74
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5