1-(3,5-dimethylphenyl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-2-one

• ChemBase编号: 554146
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1(C(=O)CN(c2ncc(Cn3cncc3)cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C21H23N5O/c1-16-9-17(2)11-19(10-16)26-8-7-25(14-21(26)27)20-4-3-18(12-23-20)13-24-6-5-22-15-24/h3-6,9-12,15H,7-8,13-14H2,1-2H3
• InChIKey: VLDAPETUYZGTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.34351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5691044
• LogD (pH = 7.4): 2.8195102
• Log P: 2.919423
• 摩尔折射率: 106.6985 cm^3
• 极化性: 39.692486 Å^3
• 极化表面积: 54.26 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: 1.53
• LOG S: -3.14
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4