1-(2-methoxyphenyl)-2,2-dimethyl-4-(pyridine-2-carbonyl)piperazine

• ChemBase编号: 827628
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(CN(C(=O)c2ncccc2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-19(2)14-21(18(23)15-8-6-7-11-20-15)12-13-22(19)16-9-4-5-10-17(16)24-3/h4-11H,12-14H2,1-3H3
• InChIKey: WIABICZZYLNCEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(pyridine-2-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(pyridine-2-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(2-pyridinylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7168834
• LogD (pH = 7.4): 2.7171333
• Log P: 2.7171364
• 摩尔折射率: 94.4697 cm^3
• 极化性: 35.840263 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3