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

• ChemBase编号: 451082
• 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)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5O3/c1-31-22(30)16-6-8-18(9-7-16)26-10-12-27(13-11-26)21(29)20-15-28(25-24-20)14-17-4-2-3-5-19(17)23/h2-9,15H,10-14H2,1H3
• InChIKey: PHCQKXJXBRTOJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7742748
• LogD (pH = 7.4): 3.774307
• Log P: 3.7743073
• 摩尔折射率: 129.8095 cm^3
• 极化性: 44.172527 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: 2.49
• LOG S: -5.08
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5