1-(3-methoxyphenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one

• ChemBase编号: 313874
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2cnccc2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C20H24N4O3/c1-22(13-16-5-4-8-21-12-16)14-19(25)23-9-10-24(20(26)15-23)17-6-3-7-18(11-17)27-2/h3-8,11-12H,9-10,13-15H2,1-2H3
• InChIKey: TVJMRXNBHOGFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-4-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-4-[N-methyl-N-(3-pyridinylmethyl)glycyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296386
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.71914935
• LogD (pH = 7.4): 0.21785143
• Log P: 0.26251805
• 摩尔折射率: 102.116 cm^3
• 极化性: 39.47848 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.67
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6