1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 522015
• Molecular Formular: C23H26N6O2
• Molecular Mass: 418.49154
• Monoisotopic Mass: 418.2117241
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C/C=C/c3ccc(cc3)OC)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C23H26N6O2/c1-31-22-11-9-18(10-12-22)5-3-13-28-14-4-6-19(16-28)23(30)25-20-7-2-8-21(15-20)29-17-24-26-27-29/h2-3,5,7-12,15,17,19H,4,6,13-14,16H2,1H3,(H,25,30)/b5-3+
• InChIKey: MMPVRFJNJGIHGC-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728075
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.1586474
• LogD (pH = 7.4): 1.9022489
• Log P: 3.0676312
• Molar Refractivity: 124.8226 cm^3
• Polarizability: 46.169697 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.05
• LOG S: -4.58
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6