N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase编号: 787164
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N(Cc1nccnc1)C)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C19H25N5O/c1-16-4-3-5-18(12-16)24-10-8-23(9-11-24)15-19(25)22(2)14-17-13-20-6-7-21-17/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: SYFBTSRTFQDAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]-N-(pyrazin-2-ylmethyl)acetamide
• 别名: N-methyl-2-[4-(3-methylphenyl)-1-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.0130900955
• LogD (pH = 7.4): 0.89010674
• Log P: 0.9308236
• 摩尔折射率: 99.0547 cm^3
• 极化性: 37.769802 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5