1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 333411
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(CC1)(c1cnccc1)O)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C17H17N5O2/c23-16(12-3-4-14-15(10-12)20-21-19-14)22-8-5-17(24,6-9-22)13-2-1-7-18-11-13/h1-4,7,10-11,24H,5-6,8-9H2,(H,19,20,21)
• InChIKey: SWVAVJYUGCFXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(1H-1,2,3-benzotriazole-5-carbonyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.207279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2925914
• LogD (pH = 7.4): 0.28589356
• Log P: 0.3479036
• 摩尔折射率: 88.9995 cm^3
• 极化性: 34.39442 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.73
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 2