1-(3-propoxypiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase ID: 519717
• Molecular Formular: C11H19N5O2
• Molecular Mass: 253.30086
• Monoisotopic Mass: 253.15387487
• SMILES: n1n[nH]c(n1)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Cc1nnn[nH]1
• InChI: InChI=1S/C11H19N5O2/c1-2-6-18-9-4-3-5-16(8-9)11(17)7-10-12-14-15-13-10/h9H,2-8H2,1H3,(H,12,13,14,15)
• InChIKey: GFJREERAHFIZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-propoxypiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-propoxypiperidin-1-yl)-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• Synonyms: 3-propoxy-1-(1H-tetrazol-5-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2503114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.93412083
• LogD (pH = 7.4): -1.4169878
• Log P: 0.18265772
• Molar Refractivity: 68.2463 cm^3
• Polarizability: 25.063824 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.25
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5