(3S)-3-(3-methoxyphenyl)-1-[4-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase ID: 416739
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C[C@H](c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCCN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H22N4O2/c1-27-20-6-2-4-17(12-20)18-5-3-11-24(13-18)21(26)16-7-9-19(10-8-16)25-14-22-23-15-25/h2,4,6-10,12,14-15,18H,3,5,11,13H2,1H3/t18-/m1/s1
• InChIKey: YBTNQAJEBGYTHL-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2652867
• LogD (pH = 7.4): 2.265421
• Log P: 2.2654228
• Molar Refractivity: 116.2662 cm^3
• Polarizability: 39.953312 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: 1.83
• LOG S: -3.41
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4