[5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol

• ChemBase编号: 415441
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N12C(CN(Cc3cc(c(OC(C)C)cc3)CO)CC1)CN(CC2)C
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H31N3O2/c1-15(2)24-19-5-4-16(10-17(19)14-23)11-21-7-9-22-8-6-20(3)12-18(22)13-21/h4-5,10,15,18,23H,6-9,11-14H2,1-3H3
• InChIKey: ZYUMPLSMVHMPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-2-(propan-2-yloxy)phenyl]methanol
• IUPAC传统名: [2-isopropoxy-5-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]methanol
• 别名: {2-isopropoxy-5-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.671673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4186683
• LogD (pH = 7.4): -0.104336455
• Log P: 1.5170108
• 摩尔折射率: 98.8176 cm^3
• 极化性: 38.682972 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -2.54
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5