4-methyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentane-1,2-dione

• ChemBase编号: 636708
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C23H34N4O3/c1-18(2)16-20(28)23(30)27-11-5-6-19(17-27)8-9-22(29)26-14-12-25(13-15-26)21-7-3-4-10-24-21/h3-4,7,10,18-19H,5-6,8-9,11-17H2,1-2H3
• InChIKey: SBULVYVXMPXKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-(3-{3-oxo-3-[4-(pyridin-2-yl)piperazin-1-yl]propyl}piperidin-1-yl)pentane-1,2-dione
• 别名: 4-methyl-1-oxo-1-(3-{3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl}-1-piperidinyl)-2-pentanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8110375
• LogD (pH = 7.4): 2.6361399
• Log P: 2.678076
• 摩尔折射率: 117.1836 cm^3
• 极化性: 44.762203 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -4.14
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6