(3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 858372
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(ncnn1CC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCn1ncnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H24N4O/c1-2-24-20(21-14-22-24)13-23-10-9-18(19(25)12-23)17-8-7-15-5-3-4-6-16(15)11-17/h3-8,11,14,18-19,25H,2,9-10,12-13H2,1H3/t18-,19+/m0/s1
• InChIKey: QDJXJQZEMCWVGC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464001
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0251653
• LogD (pH = 7.4): 2.2511065
• Log P: 2.3496735
• Molar Refractivity: 111.2741 cm^3
• Polarizability: 39.36361 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.02
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4