1-(2-fluorophenyl)-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 330033
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: c1(nc2n(c1CNC1CCN(c3c(F)cccc3)CC1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC1CCN(CC1)c1ccccc1F)cccc2C)N1CCCCC1
• InChI: InChI=1S/C26H32FN5O/c1-19-8-7-15-32-23(24(29-25(19)32)26(33)31-13-5-2-6-14-31)18-28-20-11-16-30(17-12-20)22-10-4-3-9-21(22)27/h3-4,7-10,15,20,28H,2,5-6,11-14,16-18H2,1H3
• InChIKey: BBWHCWBLZUBCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}piperidin-4-amine
• 别名: 1-(2-fluorophenyl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41447902
• LogD (pH = 7.4): 2.0097141
• Log P: 3.346158
• 摩尔折射率: 130.9109 cm^3
• 极化性: 48.60446 Å^3
• 极化表面积: 52.88 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.87
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 5