5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 569064
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(COc3ccc(cc3)C)CCC1)c2
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H22N4O2/c1-14-4-7-17(8-5-14)26-13-15-3-2-10-24(12-15)20(25)16-6-9-18-19(11-16)22-23-21-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,21,22,23)
• InChIKey: YNZOZXDTVXOALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-({3-[(4-methylphenoxy)methyl]-1-piperidinyl}carbonyl)-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.207092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2662327
• LogD (pH = 7.4): 3.2057886
• Log P: 3.2670646
• 摩尔折射率: 100.6745 cm^3
• 极化性: 38.960186 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.31
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4