(3S)-3-(3-methoxyphenyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase ID: 679891
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1C[C@H](c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-19-11-5-7-16(13-19)17-8-6-12-24(14-17)21(26)20-15-25(23-22-20)18-9-3-2-4-10-18/h2-5,7,9-11,13,15,17H,6,8,12,14H2,1H3/t17-/m1/s1
• InChIKey: FEDZOBUJHRTNRT-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(3-methoxyphenyl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC Traditional name: (3S)-3-(3-methoxyphenyl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidine
• Synonyms: (3S)-3-(3-methoxyphenyl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5535028
• LogD (pH = 7.4): 3.5535028
• Log P: 3.5535028
• Molar Refractivity: 104.4483 cm^3
• Polarizability: 39.95782 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.97
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4