methyl 4-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]amino}benzoate

• ChemBase编号: 333522
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCC(CC1)C(=O)N1CCCC1)C(=O)OC
• InChI: InChI=1S/C20H27N3O5/c1-27-17-6-5-15(19(25)28-2)13-16(17)21-20(26)23-11-7-14(8-12-23)18(24)22-9-3-4-10-22/h5-6,13-14H,3-4,7-12H2,1-2H3,(H,21,26)
• InChIKey: ZLXQRXTWOIOPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.678569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2898854
• LogD (pH = 7.4): 1.2898644
• Log P: 1.2898861
• 摩尔折射率: 105.4181 cm^3
• 极化性: 39.670753 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.52
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5