3-[(3-hydroxypiperidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 324529
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CC(O)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-18-8-6-14-28-21(17-27-13-7-11-20(29)16-27)22(25-23(18)28)24(30)26(2)15-12-19-9-4-3-5-10-19/h3-6,8-10,14,20,29H,7,11-13,15-17H2,1-2H3
• InChIKey: IKLFADLXHJFBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-[(3-hydroxypiperidin-1-yl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-[(3-hydroxy-1-piperidinyl)methyl]-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.885773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6832148
• LogD (pH = 7.4): 2.2909207
• Log P: 2.6068082
• 摩尔折射率: 120.7687 cm^3
• 极化性: 45.47325 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 2.38
• LOG S: -4.28
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6