8-[1-(3,5-dimethylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 383568
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12CN(C3CCN(c4cc(cc(c4)C)C)CC3)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C1CCN(CC1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N4O/c1-15-11-16(2)13-18(12-15)22-6-3-17(4-7-22)24-10-9-23-8-5-21-20(25)19(23)14-24/h11-13,17,19H,3-10,14H2,1-2H3,(H,21,25)
• InChIKey: SOMDMBBSPLCLMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(3,5-dimethylphenyl)piperidin-4-yl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-(3,5-dimethylphenyl)piperidin-4-yl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-[1-(3,5-dimethylphenyl)piperidin-4-yl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 14.340329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2256855
• LogD (pH = 7.4): 0.44255954
• Log P: 1.9172063
• 摩尔折射率: 102.65 cm^3
• 极化性: 39.174458 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2