4-methyl-3-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 746503
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(C(=O)N1CCN(c2nccc(c2)C)CC1)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1nccc(c1)C
• InChI: InChI=1S/C17H25N5O2/c1-13-3-4-18-15(11-13)21-7-9-22(10-8-21)16(23)12-14-17(24)19-5-6-20(14)2/h3-4,11,14H,5-10,12H2,1-2H3,(H,19,24)
• InChIKey: MWUZPQZLLSRJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-methyl-3-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-methyl-3-{2-[4-(4-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.957335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1806343
• LogD (pH = 7.4): -0.1436106
• Log P: 0.109169416
• 摩尔折射率: 92.7139 cm^3
• 极化性: 35.09501 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.93
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3