1-(carbamoylmethyl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 357241
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)C1CN(CC(=O)N)CCC1)cc(cc2F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C19H24F2N4O2/c1-11-14(15-7-13(20)8-16(21)18(15)24-11)4-5-23-19(27)12-3-2-6-25(9-12)10-17(22)26/h7-8,12,24H,2-6,9-10H2,1H3,(H2,22,26)(H,23,27)
• InChIKey: YBSAKXURKHPUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.360378
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.99298453
• LogD (pH = 7.4): 0.6849662
• Log P: 1.1038232
• 摩尔折射率: 98.8783 cm^3
• 极化性: 38.28372 Å^3
• 极化表面积: 91.22 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: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 6