{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(piperidin-1-yl)ethyl]amine

• ChemBase编号: 555918
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: c1(nc2n(c1CNCCN1CCCCC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCN1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N5O/c1-19-9-15-28-20(18-24-10-16-26-11-5-4-6-12-26)22(25-21(28)17-19)23(29)27-13-7-2-3-8-14-27/h9,15,17,24H,2-8,10-14,16,18H2,1H3
• InChIKey: SYTPHCWRZVYNAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(piperidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(piperidin-1-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4756573
• LogD (pH = 7.4): 1.240902
• Log P: 2.599109
• 摩尔折射率: 119.507 cm^3
• 极化性: 45.267365 Å^3
• 极化表面积: 52.88 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: 3.22
• LOG S: -3.51
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6