1-(4-methoxyphenyl)-5-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 787817
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CN(CC(=O)N2CCCCC2)C(C1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c1-15-12-22(16-6-8-17(25-2)9-7-16)19(24)14-21(15)13-18(23)20-10-4-3-5-11-20/h6-9,15H,3-5,10-14H2,1-2H3
• InChIKey: NBOMCNLDDFKNOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-5-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-5-methyl-4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-5-methyl-4-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.52445
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9101736
• LogD (pH = 7.4): 1.021045
• Log P: 1.0226585
• 摩尔折射率: 96.2211 cm^3
• 极化性: 37.422806 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4