3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 585432
• 分子式: C19H28ClN5O2
• 平均质量: 393.91092
• 单一同位素质量: 393.19315284
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C19H28ClN5O2/c1-14(2)13-25-6-5-21-19(27)16(25)11-18(26)24-9-7-23(8-10-24)17-4-3-15(20)12-22-17/h3-4,12,14,16H,5-11,13H2,1-2H3,(H,21,27)
• InChIKey: VEIRYZIQQXVUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.10438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.41446608
• LogD (pH = 7.4): 1.1767291
• Log P: 1.4440958
• 摩尔折射率: 106.2217 cm^3
• 极化性: 40.745987 Å^3
• 极化表面积: 68.78 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: 1
• Log P: 1.96
• LOG S: -2.24
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4