N-[2-(4-methoxyphenyl)ethyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 558604
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)CC2N(CC1)CCN(C2)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C18H28N4O2/c1-20-9-10-21-11-12-22(14-16(21)13-20)18(23)19-8-7-15-3-5-17(24-2)6-4-15/h3-6,16H,7-14H2,1-2H3,(H,19,23)
• InChIKey: DKSXWXOXGGJCQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4038223
• LogD (pH = 7.4): 0.3366616
• Log P: 0.91666365
• 摩尔折射率: 95.4339 cm^3
• 极化性: 37.041008 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4