1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase ID: 494415
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1n[nH]c(n1)C1CCN(C(=O)c2cc(c(cc2)OCC=C)OCC)CC1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-3-11-26-15-6-5-14(12-16(15)25-4-2)18(24)23-9-7-13(8-10-23)17-19-21-22-20-17/h3,5-6,12-13H,1,4,7-11H2,2H3,(H,19,20,21,22)
• InChIKey: IGTUFHGBINKNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC Traditional name: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• Synonyms: 1-[4-(allyloxy)-3-ethoxybenzoyl]-4-(1H-tetrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.371386
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.65618736
• LogD (pH = 7.4): 0.09668043
• Log P: 1.6925102
• Molar Refractivity: 100.265 cm^3
• Polarizability: 36.65908 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.6
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 7