3-[({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase ID: 820266
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(17-8-2-1-7-16(17)18-21-23-24-22-18)25-10-4-6-15(12-25)27-13-14-5-3-9-20-11-14/h1-3,5,7-9,11,15H,4,6,10,12-13H2,(H,21,22,23,24)
• InChIKey: GRNDGPPFOAMHKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• Synonyms: 3-[({1-[2-(1H-tetrazol-5-yl)benzoyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4969807
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2777977
• LogD (pH = 7.4): -0.12542991
• Log P: 0.7833194
• Molar Refractivity: 113.0024 cm^3
• Polarizability: 38.21704 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -1.85
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5