1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 736378
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: N1(C(c2nccs2)CCCC1)Cc1cc(Cn2ncnc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C19H23N5OS/c1-25-18-6-5-15(10-16(18)12-24-14-20-13-22-24)11-23-8-3-2-4-17(23)19-21-7-9-26-19/h5-7,9-10,13-14,17H,2-4,8,11-12H2,1H3
• InChIKey: WMZPBYLEZIVLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.1872271
• LogD (pH = 7.4): 2.5822275
• Log P: 2.7415397
• Molar Refractivity: 114.7893 cm^3
• Polarizability: 39.343952 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.11
• LOG S: -2.69
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0