1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 603159
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3nccnc3)CC2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C22H26FN5O2/c23-19-3-1-2-17(14-19)6-9-28-16-18(4-5-21(28)29)22(30)27-12-10-26(11-13-27)20-15-24-7-8-25-20/h1-3,7-8,14-15,18H,4-6,9-13,16H2
• InChIKey: TXESULQSQHPRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(pyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-{[4-(2-pyrazinyl)-1-piperazinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1607776
• LogD (pH = 7.4): 1.1608843
• Log P: 1.1608857
• 摩尔折射率: 111.5894 cm^3
• 极化性: 42.0283 Å^3
• 极化表面积: 69.64 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: 0.98
• LOG S: -2.88
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5