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

• ChemBase ID: 718366
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.21879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.679758
• LogD (pH = 7.4): 1.2771052
• Log P: 1.3603631
• Molar Refractivity: 98.7345 cm^3
• Polarizability: 37.38155 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.61
• LOG S: -2.29
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 4