3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one

• ChemBase编号: 496924
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C(C1N(Cc2ncccc2)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C22H27N5O2/c28-21(26-14-12-25(13-15-26)19-7-2-1-3-8-19)16-20-22(29)24-10-11-27(20)17-18-6-4-5-9-23-18/h1-9,20H,10-17H2,(H,24,29)
• InChIKey: NKKSBMILUAVPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4-(pyridin-2-ylmethyl)piperazin-2-one
• 别名: 3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-4-(2-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.900519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6276501
• LogD (pH = 7.4): 0.80446726
• Log P: 0.8072355
• 摩尔折射率: 111.4496 cm^3
• 极化性: 42.90651 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.78
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5