1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one

• ChemBase编号: 663471
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-14-8-15(2)10-16(9-14)12-23-6-7-24(13-19(23)25)20(26)17-4-5-22-18(11-17)21-3/h4-5,8-11H,6-7,12-13H2,1-3H3,(H,21,22)
• InChIKey: XZRQCUPLTIUXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(methylamino)pyridine-4-carbonyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[2-(methylamino)isonicotinoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7333035
• LogD (pH = 7.4): 1.8177859
• Log P: 1.8189852
• 摩尔折射率: 103.7064 cm^3
• 极化性: 38.05484 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: 1.48
• LOG S: -3.03
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4