2-methyl-4-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 835469
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: N12C(CN(Cc3ccc(CCC(O)(C)C)cc3)CC1)CN(CC2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H33N3O/c1-20(2,24)9-8-17-4-6-18(7-5-17)14-22-11-13-23-12-10-21(3)15-19(23)16-22/h4-7,19,24H,8-16H2,1-3H3
• InChIKey: RSUZQJIVLFCFIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-{4-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenyl}-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7597374
• LogD (pH = 7.4): 0.69164616
• Log P: 2.3316805
• 摩尔折射率: 101.6 cm^3
• 极化性: 39.800728 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.32
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5