3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine

• ChemBase ID: 767662
• Molecular Formular: C23H27N5O4
• Molecular Mass: 437.49158
• Monoisotopic Mass: 437.20630437
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(CCC2)C)cc(c2c(c(c(cc2)OC)OC)OC)c1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C23H27N5O4/c1-15-6-5-9-27(13-15)23(29)17-10-16(11-18(12-17)28-14-24-25-26-28)19-7-8-20(30-2)22(32-4)21(19)31-3/h7-8,10-12,14-15H,5-6,9,13H2,1-4H3
• InChIKey: GIOXMMIYHUEMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine
• IUPAC Traditional name: 3-methyl-1-[3-(1,2,3,4-tetrazol-1-yl)-5-(2,3,4-trimethoxyphenyl)benzoyl]piperidine
• Synonyms: 3-methyl-1-{[2',3',4'-trimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6982129
• LogD (pH = 7.4): 2.698213
• Log P: 2.698213
• Molar Refractivity: 123.0041 cm^3
• Polarizability: 47.31374 Å^3
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.45
• LOG S: -4.75
• Polar Surface Area: 91.6 Å^2
• Rotatable Bonds: 3