3-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 616921
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(N2CCN(Cc3sc(cc3)C3CCCCC3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1ccc(s1)C1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c24-19-18(20-8-9-21-19)23-12-10-22(11-13-23)14-16-6-7-17(25-16)15-4-2-1-3-5-15/h6-9,15H,1-5,10-14H2,(H,21,24)
• InChIKey: XEGUBSSWETVQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(5-cyclohexylthiophen-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(5-cyclohexyl-2-thienyl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8568279
• LogD (pH = 7.4): 2.578597
• Log P: 3.0977716
• 摩尔折射率: 101.1388 cm^3
• 极化性: 38.69564 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.87
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4