2-(4-phenylpiperazine-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 739953
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(C(=O)N2CCN(CC2)c2ccccc2)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H25N5O2/c27-20(25-11-5-2-6-12-25)18-19(23-10-9-22-18)21(28)26-15-13-24(14-16-26)17-7-3-1-4-8-17/h1,3-4,7-10H,2,5-6,11-16H2
• InChIKey: UNRHIZJTLXXCML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperazine-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-phenylpiperazine-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[(4-phenyl-1-piperazinyl)carbonyl]-3-(1-piperidinylcarbonyl)pyrazine

理论计算性质

Provided by Chembridge

• LOG S: -3.19
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: -0.1

JChem

• 摩尔折射率: 107.4344 cm^3
• 极化性: 40.08659 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4905624
• LogD (pH = 7.4): 1.4941465
• Log P: 1.4941924