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

• ChemBase编号: 710840
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: O=C1N(C)CCN2C1CN(CC2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H25N5O/c1-21-9-11-23-12-10-22(15-18(23)19(21)25)13-16-3-5-17(6-4-16)14-24-8-2-7-20-24/h2-8,18H,9-15H2,1H3
• InChIKey: ZSJXONWQMBQRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 2-methyl-8-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 2-methyl-8-[4-(1H-pyrazol-1-ylmethyl)benzyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1784693
• LogD (pH = 7.4): 0.5471853
• Log P: 1.0729195
• 摩尔折射率: 109.6433 cm^3
• 极化性: 37.863834 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.75
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4