4-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine

• ChemBase编号: 702891
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: N1(C(=O)C2(CCNCC2)C)CC2N(CC1)CCN(C2)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)C(=O)C1(C)CCNCC1
• InChI: InChI=1S/C15H28N4O/c1-15(3-5-16-6-4-15)14(20)19-10-9-18-8-7-17(2)11-13(18)12-19/h13,16H,3-12H2,1-2H3
• InChIKey: POSWOPHCYYOQIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-4-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine
• IUPAC传统名: 4-methyl-4-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}piperidine
• 别名: 2-methyl-8-[(4-methylpiperidin-4-yl)carbonyl]octahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.736692
• LogD (pH = 7.4): -3.3872023
• Log P: -0.16933778
• 摩尔折射率: 80.9623 cm^3
• 极化性: 31.958336 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.62
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 1