3-({[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 623659
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nc(n2c1cccc2)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H24N4O/c1-16-22-19(20-6-2-3-10-24(16)20)14-23-11-7-18(8-12-23)25-15-17-5-4-9-21-13-17/h2-6,9-10,13,18H,7-8,11-12,14-15H2,1H3
• InChIKey: RWKKVAJPBVQILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-methyl-1-{[4-(3-pyridinylmethoxy)-1-piperidinyl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0861233
• LogD (pH = 7.4): 0.30507144
• Log P: 1.0253259
• 摩尔折射率: 99.7291 cm^3
• 极化性: 38.80451 Å^3
• 极化表面积: 42.66 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -0.73
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5