3-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 455662
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1C(C(=O)N(CC1)CC(C)C)C)c1c(c2ccccc2)ccnc1C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1c(C)nccc1c1ccccc1)C
• InChI: InChI=1S/C22H27N3O2/c1-15(2)14-24-12-13-25(17(4)21(24)26)22(27)20-16(3)23-11-10-19(20)18-8-6-5-7-9-18/h5-11,15,17H,12-14H2,1-4H3
• InChIKey: ANWNOQQKQLLORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-[(2-methyl-4-phenyl-3-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.487092
• LogD (pH = 7.4): 2.5905888
• Log P: 2.5920966
• 摩尔折射率: 106.4699 cm^3
• 极化性: 42.04263 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4