8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 433256
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: N1(C(=O)c2c(c3ncn[nH]3)cccc2)CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C16H18N6O2/c23-15-13-9-22(8-7-21(13)6-5-17-15)16(24)12-4-2-1-3-11(12)14-18-10-19-20-14/h1-4,10,13H,5-9H2,(H,17,23)(H,18,19,20)
• InChIKey: DKLPGMDMIKIQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[2-(2H-1,2,4-triazol-3-yl)benzoyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[2-(1H-1,2,4-triazol-5-yl)benzoyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 8.120949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38275415
• LogD (pH = 7.4): -0.37873948
• Log P: -0.30405948
• 摩尔折射率: 99.5228 cm^3
• 极化性: 33.554523 Å^3
• 极化表面积: 94.22 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.97
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2