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

• ChemBase编号: 778126
• 分子式: C25H32FN5O
• 平均质量: 437.5528832
• 单一同位素质量: 437.25908889
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2cc(F)ccc2)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)Cc1cccc(c1)F)cccc2)C
• InChI: InChI=1S/C25H32FN5O/c1-3-4-11-28(2)25(32)24-22(31-12-6-5-10-23(31)27-24)19-30-15-13-29(14-16-30)18-20-8-7-9-21(26)17-20/h5-10,12,17H,3-4,11,13-16,18-19H2,1-2H3
• InChIKey: VYZHPPFJMVCLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-3-{[4-(3-fluorobenzyl)-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): 1.5225255
• LogD (pH = 7.4): 3.079315
• Log P: 3.3429837
• 摩尔折射率: 127.6091 cm^3
• 极化性: 47.946766 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.27
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6