N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 786046
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C23H28N4O/c1-17-9-12-26(13-10-17)21(20-6-4-3-5-18(20)2)15-25-23(28)19-7-8-22-24-11-14-27(22)16-19/h3-8,11,14,16-17,21H,9-10,12-13,15H2,1-2H3,(H,25,28)
• InChIKey: DETJAVQHZKQWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.252003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28192937
• LogD (pH = 7.4): 1.9719499
• Log P: 3.2875571
• 摩尔折射率: 113.9452 cm^3
• 极化性: 43.01508 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.68
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5