1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine

• ChemBase编号: 657412
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1C(CN(c2c(OC)cccc2)CC1)C)c1c(cc(nc1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cnc(cc1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-11-15(2)21-12-17(14)20(24)23-10-9-22(13-16(23)3)18-7-5-6-8-19(18)25-4/h5-8,11-12,16H,9-10,13H2,1-4H3
• InChIKey: NYSYAQIXKHHOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• IUPAC传统名: 1-(4,6-dimethylpyridine-3-carbonyl)-4-(2-methoxyphenyl)-2-methylpiperazine
• 别名: 1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4716177
• LogD (pH = 7.4): 2.6917405
• Log P: 2.6955009
• 摩尔折射率: 99.8362 cm^3
• 极化性: 37.522884 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: 1.9
• LOG S: -3.3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3