2-(3-methyl-3-phenylpiperidin-1-yl)-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 648839
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(N2CC(c3ccccc3)(CCC2)C)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCCC(C1)(C)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C21H26N4O/c1-21(17-8-3-2-4-9-17)10-7-13-25(16-21)19-15-22-14-18(23-19)20(26)24-11-5-6-12-24/h2-4,8-9,14-15H,5-7,10-13,16H2,1H3
• InChIKey: ALTAZYDSYTYXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-(3-methyl-3-phenylpiperidin-1-yl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0571856
• LogD (pH = 7.4): 3.0571864
• Log P: 3.0571864
• 摩尔折射率: 103.6338 cm^3
• 极化性: 38.9885 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.87
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3