4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 495350
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-2-33-23-11-9-21(10-12-23)20-30-16-13-27-26(32)24(30)19-25(31)29-15-6-14-28(17-18-29)22-7-4-3-5-8-22/h3-5,7-12,24H,2,6,13-20H2,1H3,(H,27,32)
• InChIKey: MPNIRCYUUZULRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-2-piperazinone

理论计算性质

JChem

• 极化性: 50.004063 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.94959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3549181
• LogD (pH = 7.4): 2.1758065
• Log P: 2.2025325
• 摩尔折射率: 130.2059 cm^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -2.73