1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 601739
• 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(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C20H24N4O/c1-15-6-7-19(21-13-15)20(25)8-11-23(12-9-20)14-17-18-5-3-4-10-24(18)16(2)22-17/h3-7,10,13,25H,8-9,11-12,14H2,1-2H3
• InChIKey: NNBCLNMEGGWHAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.39926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6575167
• LogD (pH = 7.4): 0.6118112
• Log P: 1.2052398
• 摩尔折射率: 99.5367 cm^3
• 极化性: 38.65235 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -0.94
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3