ethyl 2-({3-[(1H-indol-2-ylformamido)methyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 481571
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)NCC(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O4/c1-2-28-18(25)12-22-20(27)24-9-5-6-14(13-24)11-21-19(26)17-10-15-7-3-4-8-16(15)23-17/h3-4,7-8,10,14,23H,2,5-6,9,11-13H2,1H3,(H,21,26)(H,22,27)
• InChIKey: VVNDANNOJFKRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[(1H-indol-2-ylformamido)methyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[(1H-indol-2-ylformamido)methyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-[(3-{[(1H-indol-2-ylcarbonyl)amino]methyl}-1-piperidinyl)carbonyl]glycinate

理论计算性质

JChem

• Acid pKa: 12.369139
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6929989
• LogD (pH = 7.4): 0.692995
• Log P: 0.69299906
• 摩尔折射率: 104.6143 cm^3
• 极化性: 41.02044 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.29
• LOG S: -5.96
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5