2-{4-[(3-fluoro-4-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 714035
• 分子式: C21H26FN5O
• 平均质量: 383.4624432
• 单一同位素质量: 383.2121387
• SMILES: c1(nc(N2CCN(Cc3cc(c(cc3)C)F)CC2)cnc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cncc(n1)N1CCN(CC1)Cc1ccc(c(c1)F)C)N1CCCC1
• InChI: InChI=1S/C21H26FN5O/c1-16-4-5-17(12-18(16)22)15-25-8-10-26(11-9-25)20-14-23-13-19(24-20)21(28)27-6-2-3-7-27/h4-5,12-14H,2-3,6-11,15H2,1H3
• InChIKey: LKZXRMSPKJVDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluoro-4-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-{4-[(3-fluoro-4-methylphenyl)methyl]piperazin-1-yl}-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-[4-(3-fluoro-4-methylbenzyl)piperazin-1-yl]-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2245188
• LogD (pH = 7.4): 2.457304
• Log P: 2.5577586
• 摩尔折射率: 108.4474 cm^3
• 极化性: 40.188538 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.47
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4