1-[(3-chlorophenyl)methyl]-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase编号: 392192
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C23H26ClN5O/c24-21-10-4-8-20(16-21)17-27-12-14-28(15-13-27)23(30)22-18-29(26-25-22)11-5-9-19-6-2-1-3-7-19/h1-4,6-8,10,16,18H,5,9,11-15,17H2
• InChIKey: KISFORNNBWNCOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8260877
• LogD (pH = 7.4): 4.3252964
• Log P: 4.3374133
• 摩尔折射率: 131.2543 cm^3
• 极化性: 45.526237 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.82
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7