7-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 657959
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17-9-12-26-16-20(24-21(26)14-17)22(27)23-10-13-25-11-5-8-19(15-25)18-6-3-2-4-7-18/h2-4,6-7,9,12,14,16,19H,5,8,10-11,13,15H2,1H3,(H,23,27)
• InChIKey: LFVMCNDNHXXNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 7-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 7-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.667247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45065948
• LogD (pH = 7.4): 2.2274745
• Log P: 3.100925
• 摩尔折射率: 109.3084 cm^3
• 极化性: 41.102055 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: 3.22
• LOG S: -4.59
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5