N3-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 672417
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1([nH]c2c(c1C)cc(CNC(=O)C1CN(C(=O)N)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc2c(c1)c(C)c([nH]2)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O2/c1-14-19-11-15(12-26-22(29)17-3-2-10-28(13-17)23(25)30)4-9-20(19)27-21(14)16-5-7-18(24)8-6-16/h4-9,11,17,27H,2-3,10,12-13H2,1H3,(H2,25,30)(H,26,29)
• InChIKey: BYRDCQCQLXCUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~3~-{[2-(4-fluorophenyl)-3-methyl-1H-indol-5-yl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.298632
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7758546
• LogD (pH = 7.4): 2.7758548
• Log P: 2.7758548
• 摩尔折射率: 113.8532 cm^3
• 极化性: 45.42844 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: 2.63
• LOG S: -4.97
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4