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

• ChemBase编号: 854052
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C23H25N5O4/c1-31-20-9-3-17(4-10-20)15-28-16-21(24-25-28)22(29)27-13-11-26(12-14-27)19-7-5-18(6-8-19)23(30)32-2/h3-10,16H,11-15H2,1-2H3
• InChIKey: OTDCLIVYEGPNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0125587
• LogD (pH = 7.4): 3.012591
• Log P: 3.0125914
• 摩尔折射率: 131.4679 cm^3
• 极化性: 44.802605 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.7
• LOG S: -4.58
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 5