N3-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 474291
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)C1CN(C(=O)N)CCC1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)c(CCNC(=O)C1CCCN(C1)C(=O)N)c([nH]2)C
• InChI: InChI=1S/C18H22F2N4O2/c1-10-13(14-7-12(19)8-15(20)16(14)23-10)4-5-22-17(25)11-3-2-6-24(9-11)18(21)26/h7-8,11,23H,2-6,9H2,1H3,(H2,21,26)(H,22,25)
• InChIKey: SLFGJHKFGKMVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.319568
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.3261312
• LogD (pH = 7.4): 1.3261313
• Log P: 1.3261313
• 摩尔折射率: 93.9194 cm^3
• 极化性: 36.078316 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4