ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase ID: 739573
• Molecular Formular: C21H23N5O3S
• Molecular Mass: 425.50402
• Monoisotopic Mass: 425.15216062
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1
• InChI: InChI=1S/C21H23N5O3S/c1-3-29-21(28)15-5-4-8-25(12-15)20(27)17-9-16(19-7-6-14(2)30-19)10-18(11-17)26-13-22-23-24-26/h6-7,9-11,13,15H,3-5,8,12H2,1-2H3
• InChIKey: ZIBBXXHEMQENOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[3-(5-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[3-(5-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1106167
• LogD (pH = 7.4): 3.110617
• Log P: 3.110617
• Molar Refractivity: 116.6927 cm^3
• Polarizability: 44.63512 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.58
• LOG S: -5.28
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 4