3-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one

• ChemBase编号: 524512
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(N2CCN(C(=O)C(c3ccccc3)C3CCCC3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C21H26N4O2/c26-20-19(22-10-11-23-20)24-12-14-25(15-13-24)21(27)18(17-8-4-5-9-17)16-6-2-1-3-7-16/h1-3,6-7,10-11,17-18H,4-5,8-9,12-15H2,(H,23,26)
• InChIKey: VDWVIALOHYTBCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-[4-(2-cyclopentyl-2-phenylacetyl)piperazin-1-yl]-1H-pyrazin-2-one
• 别名: 3-{4-[cyclopentyl(phenyl)acetyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9739655
• LogD (pH = 7.4): 1.973872
• Log P: 1.9742081
• 摩尔折射率: 103.7006 cm^3
• 极化性: 39.804386 Å^3
• 极化表面积: 65.01 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: 1.63
• LOG S: -3.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4