8-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 714306
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cc(c(cc1)OC)F)C
• Canonical SMILES: COc1ccc(cc1F)CN1CCN2C(C1)C(=O)N(CC2)C
• InChI: InChI=1S/C16H22FN3O2/c1-18-5-7-20-8-6-19(11-14(20)16(18)21)10-12-3-4-15(22-2)13(17)9-12/h3-4,9,14H,5-8,10-11H2,1-2H3
• InChIKey: IJUMJEBLXFANDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-(3-fluoro-4-methoxybenzyl)-2-methylhexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 19.989683
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1815842
• LogD (pH = 7.4): 0.4937053
• Log P: 0.905617
• 摩尔折射率: 82.8069 cm^3
• 极化性: 31.899084 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 2.4
• LOG S: -3.49
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3