N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}butanamide

• ChemBase编号: 366597
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(CNC(=O)CCC)CCC1
• Canonical SMILES: CCCC(=O)NCC1CCCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-3-7-19(24)20-12-16-8-6-10-22(13-16)14-17-18-9-4-5-11-23(18)15(2)21-17/h4-5,9,11,16H,3,6-8,10,12-14H2,1-2H3,(H,20,24)
• InChIKey: VLASARCPVPXRNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}butanamide
• IUPAC传统名: N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-yl]methyl}butanamide
• 别名: N-({1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.853985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.87972695
• LogD (pH = 7.4): 0.48083225
• Log P: 1.2346255
• 摩尔折射率: 97.5706 cm^3
• 极化性: 37.98909 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.79
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6