2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)ethan-1-ol

• ChemBase ID: 473169
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n12c(nnn1)ccc(C(=O)N1CCC(C(Cc3ccccc3)O)CC1)c2
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc2n(c1)nnn2)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-17(12-14-4-2-1-3-5-14)15-8-10-23(11-9-15)19(26)16-6-7-18-20-21-22-24(18)13-16/h1-7,13,15,17,25H,8-12H2
• InChIKey: QNFUDXSKXXTDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-phenyl-1-(1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidin-4-yl)ethanol
• Synonyms: 2-phenyl-1-[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-4-piperidinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9524866
• LogD (pH = 7.4): 1.9524868
• Log P: 1.9524868
• Molar Refractivity: 110.6027 cm^3
• Polarizability: 36.68237 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.25
• LOG S: -3.29
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 4