4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide

• ChemBase ID: 845505
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C19H28N6O3/c1-12(2)25-9-7-15(8-10-25)28-17-11-14(5-6-16(17)27-4)19(26)20-13(3)18-21-23-24-22-18/h5-6,11-13,15H,7-10H2,1-4H3,(H,20,26)(H,21,22,23,24)
• InChIKey: JXYDMHJAIVJXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]benzamide
• Synonyms: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(1H-tetrazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.045942
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8722582
• LogD (pH = 7.4): -0.8406
• Log P: -0.86189324
• Molar Refractivity: 108.2721 cm^3
• Polarizability: 40.268185 Å^3
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.19
• LOG S: -3.05
• Polar Surface Area: 105.26 Å^2
• Rotatable Bonds: 7