4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 858271
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: N1(C(=O)CN(C(=O)Cn2c(=O)c(ccc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C19H21N3O5/c1-26-15-6-3-5-14(11-15)22-10-9-20(13-18(22)24)17(23)12-21-8-4-7-16(27-2)19(21)25/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: NHNSSCGHFFBUJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-methoxy-2-oxopyridin-1-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.243867
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3279111
• LogD (pH = 7.4): -0.3279111
• Log P: -0.3279111
• 摩尔折射率: 99.3328 cm^3
• 极化性: 37.371723 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.42
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5