1-[(3,4-dimethylphenyl)methyl]-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one

• ChemBase编号: 591268
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2nc(CO)ccc2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H23N3O3/c1-14-6-7-16(10-15(14)2)11-22-8-9-23(12-19(22)25)20(26)18-5-3-4-17(13-24)21-18/h3-7,10,24H,8-9,11-13H2,1-2H3
• InChIKey: QKBQDJIXHISLDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[6-(hydroxymethyl)pyridine-2-carbonyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.140149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4517162
• LogD (pH = 7.4): 1.4517219
• Log P: 1.451722
• 摩尔折射率: 99.1208 cm^3
• 极化性: 37.541817 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.07
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4