1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 580820
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c12n(c(CC(=O)N3CC(Cc4ccc(cc4)CO)CC3)cn1)cccc2C
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C22H25N3O2/c1-16-3-2-9-25-20(13-23-22(16)25)12-21(27)24-10-8-19(14-24)11-17-4-6-18(15-26)7-5-17/h2-7,9,13,19,26H,8,10-12,14-15H2,1H3
• InChIKey: NERPOZCIVRWZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: [4-({1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2586497
• LogD (pH = 7.4): 2.0016265
• Log P: 2.052923
• 摩尔折射率: 107.3028 cm^3
• 极化性: 40.465866 Å^3
• 极化表面积: 57.84 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: 2.32
• LOG S: -3.83
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5