ethyl 2-[4-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 669138
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)CCCC1)CCNC(=O)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)NCCN1CCCCC1=O
• InChI: InChI=1S/C18H25N3O4/c1-2-25-17(23)13-14-6-8-15(9-7-14)20-18(24)19-10-12-21-11-4-3-5-16(21)22/h6-9H,2-5,10-13H2,1H3,(H2,19,20,24)
• InChIKey: FJROAKPCGCDSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({[2-(2-oxopiperidin-1-yl)ethyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({[2-(2-oxopiperidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.566006
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1586474
• LogD (pH = 7.4): 1.1586472
• Log P: 1.1586475
• 摩尔折射率: 95.1063 cm^3
• 极化性: 36.037193 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.14
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8