2-methyl-8-[2-(4-propanoylphenoxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 584128
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12C(=O)N(CCN1CCN(C2)C(=O)COc1ccc(C(=O)CC)cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C19H25N3O4/c1-3-17(23)14-4-6-15(7-5-14)26-13-18(24)22-11-10-21-9-8-20(2)19(25)16(21)12-22/h4-7,16H,3,8-13H2,1-2H3
• InChIKey: GSHUFKDFZNINHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-(4-propanoylphenoxy)acetyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-[2-(4-propanoylphenoxy)acetyl]-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[(4-propionylphenoxy)acetyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.378185
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.101794966
• LogD (pH = 7.4): 0.19673924
• Log P: 0.19809449
• 摩尔折射率: 96.7777 cm^3
• 极化性: 37.51113 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.15
• LOG S: -3.66
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5