8-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 738818
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC2C(=O)NCCN2CC1
• Canonical SMILES: O=C1NCCN2C1CN(CC2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C17H27N5O/c23-17-15-12-21(8-9-22(15)7-6-18-17)11-14-10-19-20-16(14)13-4-2-1-3-5-13/h10,13,15H,1-9,11-12H2,(H,18,23)(H,19,20)
• InChIKey: BNAQQCGIEGWWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7764713
• LogD (pH = 7.4): 0.87420726
• Log P: 1.2459667
• 摩尔折射率: 90.7117 cm^3
• 极化性: 34.91127 Å^3
• 极化表面积: 64.26 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: 2
• Log P: 2.25
• LOG S: -3.43
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3