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

• ChemBase ID: 378690
• Molecular Formular: C26H32N6O3
• Molecular Mass: 476.57068
• Monoisotopic Mass: 476.25358891
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCC(N3CCCCC3)CC2)cc(c2cc(c(cc2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1OC)c1cc(cc(c1)n1cnnn1)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C26H32N6O3/c1-34-24-7-6-19(17-25(24)35-2)20-14-21(16-23(15-20)32-18-27-28-29-32)26(33)31-12-8-22(9-13-31)30-10-4-3-5-11-30/h6-7,14-18,22H,3-5,8-13H2,1-2H3
• InChIKey: FVBUZSWRDKGEPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-[3-(3,4-dimethoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-(piperidin-1-yl)piperidine
• Synonyms: 1'-{[3',4'-dimethoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.88482064
• LogD (pH = 7.4): 0.34217602
• Log P: 2.5177176
• Molar Refractivity: 137.5204 cm^3
• Polarizability: 52.954525 Å^3
• Polar Surface Area: 85.61 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: 2.5
• LOG S: -3.97
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 4