methyl 5-{3-[(1H-indol-2-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate

• ChemBase编号: 353767
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)CCCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N3O4/c1-28-20(26)10-4-9-19(25)24-11-5-6-15(14-24)13-22-21(27)18-12-16-7-2-3-8-17(16)23-18/h2-3,7-8,12,15,23H,4-6,9-11,13-14H2,1H3,(H,22,27)
• InChIKey: YGEHMHMKOVICPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{3-[(1H-indol-2-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate
• IUPAC传统名: methyl 5-{3-[(1H-indol-2-ylformamido)methyl]piperidin-1-yl}-5-oxopentanoate
• 别名: methyl 5-(3-{[(1H-indol-2-ylcarbonyl)amino]methyl}-1-piperidinyl)-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2375083
• LogD (pH = 7.4): 1.2375046
• Log P: 1.2375087
• 摩尔折射率: 105.702 cm^3
• 极化性: 41.715923 Å^3
• 极化表面积: 91.5 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: 1.75
• LOG S: -5.15
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 7