3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 558431
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN1CCC(CC1)COC)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCC1CCN(CC1)Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-20-8-7-14-30-23(18-29-16-12-22(13-17-29)19-32-3)24(27-25(20)30)26(31)28(2)15-11-21-9-5-4-6-10-21/h4-10,14,22H,11-13,15-19H2,1-3H3
• InChIKey: QXLQSDXYGJXBRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[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): 0.8692281
• LogD (pH = 7.4): 2.622052
• Log P: 3.2531326
• 摩尔折射率: 130.5587 cm^3
• 极化性: 49.23227 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.58
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7