N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 718366
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1nc2c([nH]1)ccc(C(=O)NCc1c(N3CC(O)CCC3)nccc1)c2
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N6O2/c25-14-4-2-8-24(11-14)17-13(3-1-7-19-17)10-20-18(26)12-5-6-15-16(9-12)22-23-21-15/h1,3,5-7,9,14,25H,2,4,8,10-11H2,(H,20,26)(H,21,22,23)
• InChIKey: LKIKQHFPNMKSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.21879
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.679758
• LogD (pH = 7.4): 1.2771052
• Log P: 1.3603631
• 摩尔折射率: 98.7345 cm^3
• 极化性: 37.38155 Å^3
• 极化表面积: 107.03 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: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -2.29
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 4