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

• ChemBase编号: 569785
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: C(C(=O)N1CCN(Cc2ncccc2C)CC1)C1C(=O)NCCN1CCC(C)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C22H35N5O2/c1-17(2)6-9-26-10-8-24-22(29)20(26)15-21(28)27-13-11-25(12-14-27)16-19-18(3)5-4-7-23-19/h4-5,7,17,20H,6,8-16H2,1-3H3,(H,24,29)
• InChIKey: QXFTVNWZGONEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.377093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4163433
• LogD (pH = 7.4): 0.7297254
• Log P: 1.0404547
• 摩尔折射率: 114.4145 cm^3
• 极化性: 44.670357 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -0.9
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6