6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 437106
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1cn2c(n1)ccc(c2)Cl)CCc1ccccc1
• InChI: InChI=1S/C23H27ClN4O/c1-26-12-9-19(10-13-26)15-27(14-11-18-5-3-2-4-6-18)23(29)21-17-28-16-20(24)7-8-22(28)25-21/h2-8,16-17,19H,9-15H2,1H3
• InChIKey: JPUFMSOMGPYHIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3669325
• LogD (pH = 7.4): 1.9856473
• Log P: 3.5479782
• 摩尔折射率: 118.8777 cm^3
• 极化性: 44.964508 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.58
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6