6-methyl-1-{3-oxo-3-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 690706
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(N(C(=O)CCn2c(=O)cccc2C)CCNC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCCC1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H26N4O3/c1-14-5-4-6-16(23)21(14)11-7-17(24)22-12-8-19-13-15(22)18(25)20-9-2-3-10-20/h4-6,15,19H,2-3,7-13H2,1H3
• InChIKey: ABRAVTRCGFUWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]propyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 17.851366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5742486
• LogD (pH = 7.4): -1.1683282
• Log P: -1.0017655
• 摩尔折射率: 96.9026 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 72.96 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: -0.12
• LOG S: -2.93
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 4