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

• ChemBase编号: 782842
• 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)CN1C(COC)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COCC1CCCCN1Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-20-10-9-16-30-23(18-29-15-8-7-13-22(29)19-32-3)24(27-25(20)30)26(31)28(2)17-14-21-11-5-4-6-12-21/h4-6,9-12,16,22H,7-8,13-15,17-19H2,1-3H3
• InChIKey: QIXPSAFYGQGRMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(methoxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-{[2-(methoxymethyl)piperidin-1-yl]methyl}-N,8-dimethyl-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[2-(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): 1.4376856
• LogD (pH = 7.4): 3.163963
• Log P: 3.6945035
• 摩尔折射率: 130.1209 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: 3.62
• LOG S: -3.85
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7