1-methyl-5-[4-(2-propoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 373458
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCC)cn(c(=O)cc1)C
• Canonical SMILES: CCCOCCN1CCN(CC1)C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C16H25N3O3/c1-3-11-22-12-10-18-6-8-19(9-7-18)16(21)14-4-5-15(20)17(2)13-14/h4-5,13H,3,6-12H2,1-2H3
• InChIKey: FNYRSSXZCWMYAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(2-propoxyethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[4-(2-propoxyethyl)piperazine-1-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[4-(2-propoxyethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3920236
• LogD (pH = 7.4): -0.11740687
• Log P: -0.0045242244
• 摩尔折射率: 86.923 cm^3
• 极化性: 32.90776 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.91
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6