4-(2-methoxyphenyl)-2-methyl-1-(6-methylpyridine-2-carbonyl)piperazine

• ChemBase编号: 830483
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2nc(ccc2)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H23N3O2/c1-14-7-6-8-16(20-14)19(23)22-12-11-21(13-15(22)2)17-9-4-5-10-18(17)24-3/h4-10,15H,11-13H2,1-3H3
• InChIKey: RJJFPUIALSBDOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(6-methylpyridine-2-carbonyl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(6-methylpyridine-2-carbonyl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-[(6-methyl-2-pyridinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.567486
• LogD (pH = 7.4): 2.5679243
• Log P: 2.5679297
• 摩尔折射率: 94.423 cm^3
• 极化性: 35.764214 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: 1.72
• LOG S: -3.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3