1-[3-(4-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 439585
• Molecular Formular: C20H21N5O3
• Molecular Mass: 379.41244
• Monoisotopic Mass: 379.16443956
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(O)CCC2)cc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCCC(C1)O
• InChI: InChI=1S/C20H21N5O3/c1-28-19-6-4-14(5-7-19)15-9-16(11-17(10-15)25-13-21-22-23-25)20(27)24-8-2-3-18(26)12-24/h4-7,9-11,13,18,26H,2-3,8,12H2,1H3
• InChIKey: QCHIBNGTTXGANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[3-(4-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• Synonyms: 1-{[4'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866879
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5736791
• LogD (pH = 7.4): 1.5736792
• Log P: 1.5736792
• Molar Refractivity: 106.9676 cm^3
• Polarizability: 41.046608 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.74
• LOG S: -4.12
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3