1,4,6-trimethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 693683
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C)C1CCCO1
• InChI: InChI=1S/C18H25N3O4/c1-12-11-13(2)19(3)17(23)15(12)18(24)21-8-6-20(7-9-21)16(22)14-5-4-10-25-14/h11,14H,4-10H2,1-3H3
• InChIKey: ACSOGLGFKMMBEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.06

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.929197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5687298
• LogD (pH = 7.4): -0.56872934
• Log P: -0.56872934
• 摩尔折射率: 94.794 cm^3
• 极化性: 35.584938 Å^3
• 极化表面积: 70.16 Å^2