(3S,4S)-4-(3-methoxyphenyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-ol

• ChemBase ID: 390354
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc(OC)ccc3)CC2)O)ncn[nH]1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C15H18N4O3/c1-22-11-4-2-3-10(7-11)12-5-6-19(8-13(12)20)15(21)14-16-9-17-18-14/h2-4,7,9,12-13,20H,5-6,8H2,1H3,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: SLMRVQBTAXUZJZ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1632133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29996622
• LogD (pH = 7.4): -0.72542554
• Log P: 0.38301554
• Molar Refractivity: 81.8018 cm^3
• Polarizability: 30.364697 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -2.9
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 3