2-[(3-chloro-4,5-diethoxyphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine

• ChemBase编号: 623091
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: N12C(CN(Cc3cc(c(c(c3)OCC)OCC)Cl)CC1)CN(CC2)C
• Canonical SMILES: CCOc1cc(CN2CCN3C(C2)CN(CC3)C)cc(c1OCC)Cl
• InChI: InChI=1S/C19H30ClN3O2/c1-4-24-18-11-15(10-17(20)19(18)25-5-2)12-22-7-9-23-8-6-21(3)13-16(23)14-22/h10-11,16H,4-9,12-14H2,1-3H3
• InChIKey: FLZLHVIAABBGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chloro-4,5-diethoxyphenyl)methyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine
• IUPAC传统名: 2-[(3-chloro-4,5-diethoxyphenyl)methyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine
• 别名: 2-(3-chloro-4,5-diethoxybenzyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1460327
• LogD (pH = 7.4): 1.063448
• Log P: 2.6709669
• 摩尔折射率: 103.5995 cm^3
• 极化性: 40.62695 Å^3
• 极化表面积: 28.18 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: 2.05
• LOG S: -2.62
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 6