4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 507459
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C1(CC(=O)N2CC(=O)N(CC2)c2ccccc2)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(C(=O)C1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H28N4O3/c26-19(14-18-21(28)22-10-11-24(18)16-8-4-5-9-16)23-12-13-25(20(27)15-23)17-6-2-1-3-7-17/h1-3,6-7,16,18H,4-5,8-15H2,(H,22,28)
• InChIKey: VAWKKKYWGORZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetyl]-1-phenylpiperazin-2-one
• 别名: 4-[(1-cyclopentyl-3-oxo-2-piperazinyl)acetyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.957862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5196298
• LogD (pH = 7.4): 0.10412921
• Log P: 0.44025132
• 摩尔折射率: 104.8895 cm^3
• 极化性: 40.92114 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -1.49
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4