1-[(3-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 359262
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C23H25FN4O2/c1-16-20(28-11-4-3-8-21(28)25-16)15-26(2)23(30)18-9-10-22(29)27(14-18)13-17-6-5-7-19(24)12-17/h3-8,11-12,18H,9-10,13-15H2,1-2H3
• InChIKey: MKKGGGPCSMITBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86682063
• LogD (pH = 7.4): 1.5150355
• Log P: 1.53702
• 摩尔折射率: 113.2461 cm^3
• 极化性: 42.57496 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 5