[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 754255
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(ccn1)C)C(C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)O
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H20N6O2/c1-22-9-6-18-16(22)15(24)11-4-7-23(8-5-11)17(25)12-2-3-13-14(10-12)20-21-19-13/h2-3,6,9-11,15,24H,4-5,7-8H2,1H3,(H,19,20,21)
• InChIKey: OBKAZOVHNOCKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

Provided by Chembridge

• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.208613
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12901425
• LogD (pH = 7.4): 0.4234501
• Log P: 0.49273685
• 摩尔折射率: 93.0086 cm^3
• 极化性: 35.72378 Å^3
• 极化表面积: 99.93 Å^2