4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 373094
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H34N4O3/c1-16(2)24-9-11-25(12-10-24)21(27)14-19-22(28)23-7-8-26(19)15-18-5-6-20(29-4)17(3)13-18/h5-6,13,16,19H,7-12,14-15H2,1-4H3,(H,23,28)
• InChIKey: FXZPBILBGNHMGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-oxo-2-[4-(propan-2-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)-2-oxoethyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-isopropyl-1-piperazinyl)-2-oxoethyl]-4-(4-methoxy-3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.948694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7752134
• LogD (pH = 7.4): 0.72907585
• Log P: 1.1814489
• 摩尔折射率: 114.302 cm^3
• 极化性: 44.404488 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -0.43
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4