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

• ChemBase编号: 423138
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: C(C1N(Cc2ccc(c3ccccc3)cc2)CCNC1=O)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H32N4O3/c30-17-16-27-12-14-28(15-13-27)24(31)18-23-25(32)26-10-11-29(23)19-20-6-8-22(9-7-20)21-4-2-1-3-5-21/h1-9,23,30H,10-19H2,(H,26,32)
• InChIKey: VCRANFZOSQDHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.235851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5543014
• LogD (pH = 7.4): 0.8250432
• Log P: 1.0094392
• 摩尔折射率: 125.0587 cm^3
• 极化性: 49.849293 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -0.77
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 7