8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 479861
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2CC3N(CC2)CCNC3=O)ccc1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-10-15(2)25(22-14)12-16-4-3-5-17(11-16)20(27)24-9-8-23-7-6-21-19(26)18(23)13-24/h3-5,10-11,18H,6-9,12-13H2,1-2H3,(H,21,26)
• InChIKey: NZKPRLFBAROAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.841619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47015694
• LogD (pH = 7.4): 0.5358701
• Log P: 0.5367706
• 摩尔折射率: 114.8169 cm^3
• 极化性: 39.02581 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3