1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane

• ChemBase编号: 541688
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCC(CC1)COC)C(=O)N1CCCCCC1
• Canonical SMILES: COCC1CCN(CC1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H34N4O2/c1-18-7-14-27-20(16-25-12-8-19(9-13-25)17-29-2)22(24-21(27)15-18)23(28)26-10-5-3-4-6-11-26/h7,14-15,19H,3-6,8-13,16-17H2,1-2H3
• InChIKey: BTISJMNMBNRRQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane
• IUPAC传统名: 1-(3-{[4-(methoxymethyl)piperidin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane
• 别名: 2-(1-azepanylcarbonyl)-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11318135
• LogD (pH = 7.4): 1.8717211
• Log P: 2.534933
• 摩尔折射率: 117.9341 cm^3
• 极化性: 44.43074 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.48
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4