3-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 504462
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(Cc3c(cc4c(c3)CCC4)OC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C19H24N4O2/c1-25-17-12-15-4-2-3-14(15)11-16(17)13-22-7-9-23(10-8-22)18-19(24)21-6-5-20-18/h5-6,11-12H,2-4,7-10,13H2,1H3,(H,21,24)
• InChIKey: WMBCRCMJWJEVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.462761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.042539593
• LogD (pH = 7.4): 1.5186254
• Log P: 1.7874758
• 摩尔折射率: 97.5406 cm^3
• 极化性: 36.957092 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 1.24
• LOG S: -2.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4