2-[4-(2-phenylethyl)piperazin-1-yl]-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 672436
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(nc(N2CCN(CC2)CCc2ccccc2)cnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCN(CC1)CCc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C22H29N5O/c28-22(27-10-5-2-6-11-27)20-17-23-18-21(24-20)26-15-13-25(14-16-26)12-9-19-7-3-1-4-8-19/h1,3-4,7-8,17-18H,2,5-6,9-16H2
• InChIKey: JEWGRSARXDDVLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-phenylethyl)piperazin-1-yl]-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[4-(2-phenylethyl)piperazin-1-yl]-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-[4-(2-phenylethyl)piperazin-1-yl]-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.36700666
• LogD (pH = 7.4): 2.0956216
• Log P: 2.634865
• 摩尔折射率: 112.5458 cm^3
• 极化性: 42.35922 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.79
• LOG S: -3.49
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5