N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 779698
• Molecular Formular: C15H21N7O2S
• Molecular Mass: 363.43794
• Monoisotopic Mass: 363.14774395
• SMILES: c1(n(nnn1)C)SCC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CSc1nnnn1C
• InChI: InChI=1S/C15H21N7O2S/c1-21-15(18-19-20-21)25-10-13(24)17-8-11-4-2-6-16-14(11)22-7-3-5-12(23)9-22/h2,4,6,12,23H,3,5,7-10H2,1H3,(H,17,24)
• InChIKey: ARTHOPXSDPOXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4940405
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.44650945
• LogD (pH = 7.4): 0.21030468
• Log P: 0.23332632
• Molar Refractivity: 109.4192 cm^3
• Polarizability: 35.983036 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.4
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 6