2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5-methylpyrazine

• ChemBase编号: 513902
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(CN(C(=O)c2ncc(nc2)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-11-21-15(12-20-14)18(24)22-9-10-23(19(2,3)13-22)16-7-5-6-8-17(16)25-4/h5-8,11-12H,9-10,13H2,1-4H3
• InChIKey: LHSCEJMHXMNREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-5-methylpyrazine
• 别名: 2-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-5-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6305952
• LogD (pH = 7.4): 1.6308311
• Log P: 1.6308341
• 摩尔折射率: 96.9043 cm^3
• 极化性: 36.718983 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3