1-[(3,5-dimethylphenyl)methyl]-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 328937
• 分子式: C23H24FN5O2
• 平均质量: 421.4673632
• 单一同位素质量: 421.19140325
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H24FN5O2/c1-16-9-17(2)11-19(10-16)12-27-7-8-28(15-22(27)30)23(31)21-14-29(26-25-21)13-18-3-5-20(24)6-4-18/h3-6,9-11,14H,7-8,12-13,15H2,1-2H3
• InChIKey: VRCZHZMJYIFCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40206
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2694316
• LogD (pH = 7.4): 3.2694316
• Log P: 3.2694316
• 摩尔折射率: 127.0734 cm^3
• 极化性: 42.9603 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.41
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5