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

• ChemBase编号: 337482
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(Oc3cc(ccc3)C)CC1)c2
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H20N4O2/c1-13-3-2-4-16(11-13)25-15-7-9-23(10-8-15)19(24)14-5-6-17-18(12-14)21-22-20-17/h2-6,11-12,15H,7-10H2,1H3,(H,20,21,22)
• InChIKey: XYIFXSVDNQSVHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.20717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7640753
• LogD (pH = 7.4): 2.7036412
• Log P: 2.7649071
• 摩尔折射率: 95.9553 cm^3
• 极化性: 37.118004 Å^3
• 极化表面积: 71.11 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: 2.65
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3