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

• ChemBase ID: 853928
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC(CC2)OCc2cnccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C19H20N6O2/c26-19(17-6-2-1-5-16(17)18-21-23-24-22-18)25-10-7-15(8-11-25)27-13-14-4-3-9-20-12-14/h1-6,9,12,15H,7-8,10-11,13H2,(H,21,22,23,24)
• InChIKey: KRLKUGRJXQEAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4970055
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1795748
• LogD (pH = 7.4): -0.58283174
• Log P: 0.32592237
• Molar Refractivity: 113.2232 cm^3
• Polarizability: 38.217052 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: 0.05
• LOG S: -1.91
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 5