N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 670585
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1(nnnc1C)c1cc(C(=O)NC[C@H]2[C@H](O)CNCC2)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C15H20N6O2/c1-10-18-19-20-21(10)13-4-2-3-11(7-13)15(23)17-8-12-5-6-16-9-14(12)22/h2-4,7,12,14,16,22H,5-6,8-9H2,1H3,(H,17,23)/t12-,14+/m0/s1
• InChIKey: NAYIXNRCJBKJLY-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3-(5-methyl-1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.43675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.8812616
• LogD (pH = 7.4): -2.725194
• Log P: -0.7209367
• Molar Refractivity: 87.6458 cm^3
• Polarizability: 32.746796 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.75
• LOG S: -2.18
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 4