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

• ChemBase编号: 452771
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H20N4O/c1-13-4-2-5-14(10-13)16-6-3-9-23(12-16)19(24)15-7-8-17-18(11-15)21-22-20-17/h2,4-5,7-8,10-11,16H,3,6,9,12H2,1H3,(H,20,21,22)
• InChIKey: SPWIJJKQLBVFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2069845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4610066
• LogD (pH = 7.4): 3.4005487
• Log P: 3.461839
• 摩尔折射率: 94.6797 cm^3
• 极化性: 36.450718 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2