N-(2-methoxy-5-phenylphenyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 526143
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CC2N(CC1)CCN(C2)C)Nc1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN2C(C1)CN(CC2)C)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-24-10-11-25-12-13-26(16-19(25)15-24)22(27)23-20-14-18(8-9-21(20)28-2)17-6-4-3-5-7-17/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,23,27)
• InChIKey: KKBFWOZCKQXXEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-phenylphenyl)-8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: N-(2-methoxy-5-phenylphenyl)-8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• 别名: N-(4-methoxybiphenyl-3-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.791726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24964236
• LogD (pH = 7.4): 1.9897295
• Log P: 2.5683231
• 摩尔折射率: 112.7609 cm^3
• 极化性: 44.314114 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3