3-(hydroxymethyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-ol

• ChemBase ID: 682616
• Molecular Formular: C12H15N5O3
• Molecular Mass: 277.2792
• Monoisotopic Mass: 277.11748937
• SMILES: c12n(nnn1)ccc(C(=O)N1CC(O)(CO)CCC1)c2
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C12H15N5O3/c18-8-12(20)3-1-4-16(7-12)11(19)9-2-5-17-10(6-9)13-14-15-17/h2,5-6,18,20H,1,3-4,7-8H2
• InChIKey: IZMRZZIOBUGDQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carbonyl}piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-(tetrazolo[1,5-a]pyridin-7-ylcarbonyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.559284
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.88994586
• LogD (pH = 7.4): -0.88994604
• Log P: -0.88994575
• Molar Refractivity: 82.708 cm^3
• Polarizability: 26.074133 Å^3
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.68
• LOG S: -0.24
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 2