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

• ChemBase编号: 778318
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H24N4O/c1-15-18(24-11-5-3-7-19(24)22-15)14-23-12-8-16(9-13-23)20(25)17-6-2-4-10-21-17/h2-7,10-11,16,20,25H,8-9,12-14H2,1H3
• InChIKey: NRHBRRJZPVUEED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4813
• LogD (pH = 7.4): 0.48815367
• Log P: 1.3312067
• 摩尔折射率: 99.1692 cm^3
• 极化性: 38.051445 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -0.5
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 4