3-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 406998
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C17H27N3O3/c1-13(2)15-6-5-14(16(21)18-15)17(22)20-10-8-19(9-11-20)7-4-12-23-3/h5-6,13H,4,7-12H2,1-3H3,(H,18,21)
• InChIKey: ROUXLSCVTWFHNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-isopropyl-3-[4-(3-methoxypropyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-isopropyl-3-{[4-(3-methoxypropyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.69395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7806778
• LogD (pH = 7.4): -0.15054022
• Log P: 0.19418626
• 摩尔折射率: 92.5089 cm^3
• 极化性: 34.74531 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 0.11
• LOG S: -2.95
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6