1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 642688
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: n12c(nc(c1)CCC(=O)N1CCC(C(c3sccc3)O)CC1)cccc2
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c24-19(7-6-16-14-23-10-2-1-5-18(23)21-16)22-11-8-15(9-12-22)20(25)17-4-3-13-26-17/h1-5,10,13-15,20,25H,6-9,11-12H2
• InChIKey: SLQCKZKNLJDKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: [1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)piperidin-4-yl](2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.816728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0925968
• LogD (pH = 7.4): 1.8046017
• Log P: 1.8319738
• 摩尔折射率: 102.7518 cm^3
• 极化性: 39.2095 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: 2.27
• LOG S: -3.83
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5