5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase编号: 733191
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H28N6O/c1-17-5-2-3-7-22(17)28-13-11-27(12-14-28)19-6-4-10-29(16-19)23(30)18-8-9-20-21(15-18)25-26-24-20/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3,(H,24,25,26)
• InChIKey: SZDPUJXVAROFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• 别名: 5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.287982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3428316
• LogD (pH = 7.4): 2.9186106
• Log P: 3.0111666
• 摩尔折射率: 119.75 cm^3
• 极化性: 45.752766 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.73
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3