1-[(3,5-dimethylphenyl)methyl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one

• ChemBase编号: 672803
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n2c(nc1C)cccc2)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H26N4O/c1-16-10-17(2)12-19(11-16)13-25-9-8-24(15-22(25)27)14-20-18(3)23-21-6-4-5-7-26(20)21/h4-7,10-12H,8-9,13-15H2,1-3H3
• InChIKey: BWQOEKGYEYXYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5215851
• LogD (pH = 7.4): 2.4147055
• Log P: 2.4505012
• 摩尔折射率: 109.3743 cm^3
• 极化性: 41.23113 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.49
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4