1-(3-methoxypropanoyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 631055
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)CCOC)CCC2)ccc1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N6O3/c1-26-9-7-16(24)22-8-3-4-13(11-22)17(25)19-14-5-2-6-15(10-14)23-12-18-20-21-23/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3,(H,19,25)
• InChIKey: KKTSZQWBIZNZHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxypropanoyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(3-methoxypropanoyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(3-methoxypropanoyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1806992
• LogD (pH = 7.4): 0.18069914
• Log P: 0.18069933
• Molar Refractivity: 98.8522 cm^3
• Polarizability: 36.492237 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.21
• LOG S: -2.89
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5