1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylpyridine-3-carbonyl)piperazin-2-one

• ChemBase编号: 467740
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2c(nccc2)C)CC(=O)N(C(C1)(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CN(CC1(C)C)C(=O)c1cccnc1C
• InChI: InChI=1S/C20H23N3O3/c1-14-17(6-5-11-21-14)19(25)22-12-18(24)23(20(2,3)13-22)15-7-9-16(26-4)10-8-15/h5-11H,12-13H2,1-4H3
• InChIKey: URMKRJFQTNPSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylpyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-(2-methylpyridine-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-6,6-dimethyl-4-[(2-methyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.253007
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2850035
• LogD (pH = 7.4): 1.3286545
• Log P: 1.3292427
• 摩尔折射率: 98.3934 cm^3
• 极化性: 37.663925 Å^3
• 极化表面积: 62.74 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: 3.53
• LOG S: -2.78
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2