1-(2-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 580019
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)Cn1ccccc1=O
• InChI: InChI=1S/C22H29N3O2/c1-22(2,3)19-9-7-18(8-10-19)16-23-12-14-24(15-13-23)21(27)17-25-11-5-4-6-20(25)26/h4-11H,12-17H2,1-3H3
• InChIKey: WYHVSPMIFLTMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{4-[(4-tert-butylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-{2-[4-(4-tert-butylbenzyl)piperazin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.2699
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97025967
• LogD (pH = 7.4): 2.331245
• Log P: 2.4755797
• 摩尔折射率: 109.9708 cm^3
• 极化性: 41.71728 Å^3
• 极化表面积: 43.86 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: 2.61
• LOG S: -4.11
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5