8-[3-(4-hydroxyphenyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 487456
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C12CN(C(=O)c3cc(c4ccc(cc4)O)ccc3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21N3O3/c24-17-6-4-14(5-7-17)15-2-1-3-16(12-15)20(26)23-11-10-22-9-8-21-19(25)18(22)13-23/h1-7,12,18,24H,8-11,13H2,(H,21,25)
• InChIKey: ATXNRHLBYCYQAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(4-hydroxyphenyl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[3-(4-hydroxyphenyl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[(4'-hydroxybiphenyl-3-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 9.861694
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3352895
• LogD (pH = 7.4): 1.3948412
• Log P: 1.397166
• 摩尔折射率: 98.6768 cm^3
• 极化性: 38.872135 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.53
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2