dimethyl({3-[2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]propyl})amine

• ChemBase编号: 440360
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N12C(CN(Cc3c(OCCCN(C)C)cccc3)CC1)CN(CC2)C
• Canonical SMILES: CN(CCCOc1ccccc1CN1CCN2C(C1)CN(CC2)C)C
• InChI: InChI=1S/C20H34N4O/c1-21(2)9-6-14-25-20-8-5-4-7-18(20)15-23-11-13-24-12-10-22(3)16-19(24)17-23/h4-5,7-8,19H,6,9-17H2,1-3H3
• InChIKey: BPQCBJOIXRNIDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]propyl})amine
• IUPAC传统名: dimethyl({3-[2-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)phenoxy]propyl})amine
• 别名: N,N-dimethyl-3-{2-[(8-methyloctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]phenoxy}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.7736073
• LogD (pH = 7.4): -1.8897283
• Log P: 1.5895818
• 摩尔折射率: 105.7188 cm^3
• 极化性: 41.461117 Å^3
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -0.98
• 极化表面积: 22.19 Å^2
• 可自由旋转的化学键: 7