N-(3-ethylphenyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 737359
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C17H26N4O/c1-3-14-5-4-6-15(11-14)18-17(22)21-10-9-20-8-7-19(2)12-16(20)13-21/h4-6,11,16H,3,7-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: IDBYABUSAWAWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethylphenyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(3-ethylphenyl)-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(3-ethylphenyl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.40274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2833722
• LogD (pH = 7.4): 1.4570367
• Log P: 2.0367591
• 摩尔折射率: 90.8037 cm^3
• 极化性: 34.436108 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: 2.47
• LOG S: -3.51
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 2