5,6-dimethyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 604593
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H25N3O3/c1-12-10-15(16(21)18-13(12)2)17(22)20-7-5-19(6-8-20)11-14-4-3-9-23-14/h10,14H,3-9,11H2,1-2H3,(H,18,21)
• InChIKey: VGGFXHLATGQMBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[4-(tetrahydro-2-furanylmethyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6097478
• LogD (pH = 7.4): -0.2073873
• Log P: -0.044342905
• 摩尔折射率: 90.1411 cm^3
• 极化性: 34.02293 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3