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

• ChemBase编号: 684264
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: C(C1N(Cc2cc3c(cc2)cccc3)CCNC1=O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N4O2/c32-26(30-16-14-29(15-17-30)24-8-2-1-3-9-24)19-25-27(33)28-12-13-31(25)20-21-10-11-22-6-4-5-7-23(22)18-21/h1-11,18,25H,12-17,19-20H2,(H,28,33)
• InChIKey: DIXFTTKCWIPKRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7098463
• LogD (pH = 7.4): 2.8547575
• Log P: 2.9329128
• 摩尔折射率: 130.5789 cm^3
• 极化性: 51.335037 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5