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

• ChemBase编号: 700364
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)C1CNCC1)OC
• InChI: InChI=1S/C18H26N4O4/c1-25-16-4-3-13(17(23)26-2)11-15(16)20-18(24)22-9-7-21(8-10-22)14-5-6-19-12-14/h3-4,11,14,19H,5-10,12H2,1-2H3,(H,20,24)
• InChIKey: IHOQEPBVTBAGSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.720519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6752892
• LogD (pH = 7.4): -2.4000661
• Log P: 0.32150877
• 摩尔折射率: 99.2207 cm^3
• 极化性: 37.79978 Å^3
• 极化表面积: 83.14 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.44
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5