2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-3-methylpyrazine

• ChemBase编号: 620141
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(N2CCN(Cc3cc(c(cc3)OC)COC)CC2)nccnc1C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-19(21-7-6-20-15)23-10-8-22(9-11-23)13-16-4-5-18(25-3)17(12-16)14-24-2/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: NMBRVEIKOABXMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-3-methylpyrazine
• IUPAC传统名: 2-(4-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}piperazin-1-yl)-3-methylpyrazine
• 别名: 2-{4-[4-methoxy-3-(methoxymethyl)benzyl]piperazin-1-yl}-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.13193811
• LogD (pH = 7.4): 1.5098699
• Log P: 1.6614707
• 摩尔折射率: 99.7708 cm^3
• 极化性: 37.92272 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.22
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6