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

• ChemBase编号: 778182
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(n2c(nc1C)cccc2)CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1c(C)nc2n1cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-17-20(25-12-6-5-9-22(25)23-17)16-24-13-10-19(11-14-24)21(26)15-18-7-3-2-4-8-18/h2-9,12,19,21,26H,10-11,13-16H2,1H3
• InChIKey: BXESUAQSUIQVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.834516
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36507788
• LogD (pH = 7.4): 1.5593381
• Log P: 2.6038792
• 摩尔折射率: 106.5282 cm^3
• 极化性: 40.735714 Å^3
• 极化表面积: 40.77 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: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.36
• 极化表面积: 40.77 Å^2
• 可自由旋转的化学键: 5