methyl 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate

• ChemBase编号: 576507
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-27-19(25)15-7-9-16(10-8-15)21-20(26)23-13-3-2-5-17(23)11-14-22-12-4-6-18(22)24/h7-10,17H,2-6,11-14H2,1H3,(H,21,26)
• InChIKey: VJTSSSOBXCVRCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonylamino}benzoate
• 别名: methyl 4-[({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.628685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7708744
• LogD (pH = 7.4): 1.7708721
• Log P: 1.7708745
• 摩尔折射率: 103.2796 cm^3
• 极化性: 38.962116 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.03
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6