N-butyl-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 625057
• 分子式: C24H30FN5O
• 平均质量: 423.5263032
• 单一同位素质量: 423.24343883
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(c2c(F)cccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)c1ccccc1F)cccc2)C
• InChI: InChI=1S/C24H30FN5O/c1-3-4-12-27(2)24(31)23-21(30-13-8-7-11-22(30)26-23)18-28-14-16-29(17-15-28)20-10-6-5-9-19(20)25/h5-11,13H,3-4,12,14-18H2,1-2H3
• InChIKey: YDOZFNCUGAPIEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4614685
• LogD (pH = 7.4): 3.4571753
• Log P: 3.509631
• 摩尔折射率: 123.495 cm^3
• 极化性: 45.727318 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5