1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 641407
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: n1(nnnc1)CC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C21H21N5O3/c27-20(14-26-15-22-23-24-26)25-12-4-5-17(13-25)21(28)16-8-10-19(11-9-16)29-18-6-2-1-3-7-18/h1-3,6-11,15,17H,4-5,12-14H2
• InChIKey: BTBHLYASMJGIPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: (4-phenoxyphenyl)[1-(1H-tetrazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.501692
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9546487
• LogD (pH = 7.4): 1.9546489
• Log P: 1.9546489
• Molar Refractivity: 119.5206 cm^3
• Polarizability: 40.59917 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: 3.6
• LOG S: -2.55
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 6