2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one

• ChemBase编号: 454107
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)C(Oc2c(OC)cccc2)(C)C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: COc1ccccc1OC(C(=O)N1CCN2C(C1)CN(CC2)C)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25-17-8-6-5-7-16(17)24-4)18(23)22-12-11-21-10-9-20(3)13-15(21)14-22/h5-8,15H,9-14H2,1-4H3
• InChIKey: MUFJIHHCBQLOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• IUPAC传统名: 2-(2-methoxyphenoxy)-2-methyl-1-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}propan-1-one
• 别名: 2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-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): -0.8075964
• LogD (pH = 7.4): 0.9366983
• Log P: 1.5318325
• 摩尔折射率: 97.6622 cm^3
• 极化性: 38.4269 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.75
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4