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

• ChemBase ID: 576635
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: n1nn(cn1)CCCC(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)CCCn1cnnn1
• InChI: InChI=1S/C16H23N7O2/c24-14-5-2-8-22(11-14)16-13(4-1-7-17-16)10-18-15(25)6-3-9-23-12-19-20-21-23/h1,4,7,12,14,24H,2-3,5-6,8-11H2,(H,18,25)
• InChIKey: XEBNWXWXQGRCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.662731
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.9219709
• LogD (pH = 7.4): -0.26515478
• Log P: -0.24213299
• Molar Refractivity: 106.4938 cm^3
• Polarizability: 34.808445 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.44
• LOG S: -1.8
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 7