[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 674820
• 分子式: C24H27FN6O
• 平均质量: 434.5091832
• 单一同位素质量: 434.22303773
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C24H27FN6O/c1-16-7-6-12-31-20(22(28-23(16)31)24(32)30-10-4-3-5-11-30)14-29(2)15-21-26-18-9-8-17(25)13-19(18)27-21/h6-9,12-13H,3-5,10-11,14-15H2,1-2H3,(H,26,27)
• InChIKey: SXFHBIRZFKWISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.080256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.143829
• LogD (pH = 7.4): 2.870165
• Log P: 2.8951774
• 摩尔折射率: 123.1061 cm^3
• 极化性: 46.976658 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.68
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5