8-[3-methyl-4-(morpholin-4-yl)benzoyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 360865
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12CN(C(=O)c3cc(c(N4CCOCC4)cc3)C)CCN1CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1ccc(c(c1)C)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-14-12-15(2-3-16(14)22-8-10-26-11-9-22)19(25)23-7-6-21-5-4-20-18(24)17(21)13-23/h2-3,12,17H,4-11,13H2,1H3,(H,20,24)
• InChIKey: QBPPWIUIQVNHRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9723015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38264552
• LogD (pH = 7.4): 0.4554584
• Log P: 0.45647073
• 摩尔折射率: 100.104 cm^3
• 极化性: 37.588127 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.94
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2