1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 652229
• Molecular Formular: C21H23FN6O2
• Molecular Mass: 410.4447232
• Monoisotopic Mass: 410.18665223
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2N(Cc3cc(c(cc3)OC)F)CCCC2)cc1
• Canonical SMILES: COc1ccc(cc1F)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C21H23FN6O2/c1-30-20-10-5-15(12-18(20)22)13-27-11-3-2-4-19(27)21(29)24-16-6-8-17(9-7-16)28-14-23-25-26-28/h5-10,12,14,19H,2-4,11,13H2,1H3,(H,24,29)
• InChIKey: DZTZDNKEAHCDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(3-fluoro-4-methoxybenzyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.8225927
• LogD (pH = 7.4): 2.8538573
• Log P: 2.9117053
• Molar Refractivity: 114.4644 cm^3
• Polarizability: 42.329994 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.154329
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.82
• LOG S: -3.66
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1