4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 779304
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(=O)N(CCN(C1C)Cc1cnc(N(C)C)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15-20(25)24(17-6-8-18(26-4)9-7-17)12-11-23(15)14-16-5-10-19(21-13-16)22(2)3/h5-10,13,15H,11-12,14H2,1-4H3
• InChIKey: XVBNKPQZBYNUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-{[6-(dimethylamino)pyridin-3-yl]methyl}-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-{[6-(dimethylamino)-3-pyridinyl]methyl}-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.566975
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8285869
• LogD (pH = 7.4): 2.4017458
• Log P: 2.415391
• 摩尔折射率: 103.6518 cm^3
• 极化性: 39.40157 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5