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

• ChemBase编号: 656410
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H34N4O3/c1-33-18-17-28-13-15-29(16-14-28)25(31)19-24-26(32)27-11-12-30(24)20-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,24H,11-20H2,1H3,(H,27,32)
• InChIKey: AYDVBSWRNHRDBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255361
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9697926
• LogD (pH = 7.4): 1.4530984
• Log P: 1.6525657
• 摩尔折射率: 129.8099 cm^3
• 极化性: 51.767532 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -1.06
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7