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

• ChemBase编号: 498956
• 分子式: C22H22ClN5O3
• 平均质量: 439.89478
• 单一同位素质量: 439.14111727
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5O3/c1-31-18-8-6-16(7-9-18)12-26-10-11-27(15-21(26)29)22(30)20-14-28(25-24-20)13-17-4-2-3-5-19(17)23/h2-9,14H,10-13,15H2,1H3
• InChIKey: VUJGOXVBZKSWQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402063
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.54626
• LogD (pH = 7.4): 2.5462604
• Log P: 2.5462604
• 摩尔折射率: 128.0426 cm^3
• 极化性: 44.178787 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.87
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5