N-benzyl-3-[(4-cyclopentylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 369887
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C1CCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCN(CC1)C1CCCC1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H33N5O/c1-28(19-21-9-3-2-4-10-21)26(32)25-23(31-14-8-7-13-24(31)27-25)20-29-15-17-30(18-16-29)22-11-5-6-12-22/h2-4,7-10,13-14,22H,5-6,11-12,15-20H2,1H3
• InChIKey: UPRJWPBQVJIFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(4-cyclopentylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-3-[(4-cyclopentylpiperazin-1-yl)methyl]-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-3-[(4-cyclopentyl-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): 0.09969554
• LogD (pH = 7.4): 1.7501395
• Log P: 3.2310846
• 摩尔折射率: 129.9323 cm^3
• 极化性: 49.421013 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 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: -2.87
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6