3-{imidazo[1,2-a]pyridin-2-yl}-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 652417
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n12c(nc(c1)CCC(=O)N1CCN(Cc3cc(ccc3)C)CC1)cccc2
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H26N4O/c1-18-5-4-6-19(15-18)16-24-11-13-25(14-12-24)22(27)9-8-20-17-26-10-3-2-7-21(26)23-20/h2-7,10,15,17H,8-9,11-14,16H2,1H3
• InChIKey: BSUZONZSHYOFQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-{3-[4-(3-methylbenzyl)-1-piperazinyl]-3-oxopropyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.034818403
• LogD (pH = 7.4): 2.215059
• Log P: 2.441206
• 摩尔折射率: 108.7407 cm^3
• 极化性: 41.388546 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.97
• LOG S: -4.38
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5