3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase编号: 669639
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H30N4O2/c1-26-13-15-27(16-14-26)23(29)17-22-24(30)25-11-12-28(22)18-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-10,22H,11-18H2,1H3,(H,25,30)
• InChIKey: RTPSMZLHPXVCDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.346779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0331994
• LogD (pH = 7.4): 1.4672694
• Log P: 1.6995412
• 摩尔折射率: 118.7664 cm^3
• 极化性: 47.406578 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: 3.82
• LOG S: -1.04
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5