3-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}-4-methylpiperazin-2-one

• ChemBase编号: 853078
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C1C(=O)NCCN1C
• Canonical SMILES: CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-26-13-12-25-24(30)21(26)18-22(29)27-14-16-28(17-15-27)23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,21,23H,12-18H2,1H3,(H,25,30)
• InChIKey: MAVNTVUVMZJKIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8439781
• LogD (pH = 7.4): 1.5849719
• Log P: 1.836556
• 摩尔折射率: 117.913 cm^3
• 极化性: 46.0319 Å^3
• 极化表面积: 55.89 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: 3.34
• LOG S: -1.67
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5