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

• ChemBase编号: 498351
• 分子式: C22H22FN5O2
• 平均质量: 407.4407832
• 单一同位素质量: 407.17575319
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C22H22FN5O2/c1-16-6-8-17(9-7-16)12-26-10-11-27(15-21(26)29)22(30)20-14-28(25-24-20)13-18-4-2-3-5-19(18)23/h2-9,14H,10-13,15H2,1H3
• InChIKey: MYVJCCAAVMSAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402063
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.75601
• LogD (pH = 7.4): 2.7560103
• Log P: 2.7560103
• 摩尔折射率: 122.0322 cm^3
• 极化性: 41.203247 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: 2.97
• LOG S: -3.55
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5