3-methyl-4-[2-(methylamino)pyridine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 523169
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2c(nccc2)NC)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-6-8-16(9-7-14)13-23-11-12-24(15(2)19(23)25)20(26)17-5-4-10-22-18(17)21-3/h4-10,15H,11-13H2,1-3H3,(H,21,22)
• InChIKey: FJMVINJMBJHPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(methylamino)pyridine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-methyl-4-[2-(methylamino)pyridine-3-carbonyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-methyl-4-{[2-(methylamino)pyridin-3-yl]carbonyl}-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.578842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3090768
• LogD (pH = 7.4): 2.5207593
• Log P: 2.524328
• 摩尔折射率: 103.1591 cm^3
• 极化性: 38.132793 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4