8-({3-[(dimethylamino)methyl]phenyl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 749103
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C12C(=O)N(CCN1CCN(C2)Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN1CCN2C(C1)C(=O)N(CC2)C)C
• InChI: InChI=1S/C18H28N4O/c1-19(2)12-15-5-4-6-16(11-15)13-21-8-10-22-9-7-20(3)18(23)17(22)14-21/h4-6,11,17H,7-10,12-14H2,1-3H3
• InChIKey: ZATLFPBNEQCUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-({3-[(dimethylamino)methyl]phenyl}methyl)-2-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-({3-[(dimethylamino)methyl]phenyl}methyl)-2-methyl-hexahydropyrazino[1,2-a]piperazin-1-one
• 别名: 8-{3-[(dimethylamino)methyl]benzyl}-2-methylhexahydro-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): -4.386404
• LogD (pH = 7.4): -1.076317
• Log P: 0.8619831
• 摩尔折射率: 94.67 cm^3
• 极化性: 36.759647 Å^3
• 极化表面积: 30.03 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: 2.23
• LOG S: -3.41
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4