8-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 445732
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(ncc(c1C)CN1CC2C(=O)NCCN2CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)CN1CCN2C(C1)C(=O)NCC2
• InChI: InChI=1S/C19H25N5O2/c1-14-15(11-21-24(14)16-3-5-17(26-2)6-4-16)12-22-9-10-23-8-7-20-19(25)18(23)13-22/h3-6,11,18H,7-10,12-13H2,1-2H3,(H,20,25)
• InChIKey: CCEFVXSVWXLPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-{[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]methyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.950278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2505329
• LogD (pH = 7.4): 0.42013678
• Log P: 0.8246188
• 摩尔折射率: 101.2052 cm^3
• 极化性: 39.214752 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.78
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4