1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 442658
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: N1(C(=O)Cn2ncnc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cn1cncn1
• InChI: InChI=1S/C16H18N4O4/c21-13-6-19(16(22)7-20-9-17-8-18-20)4-3-12(13)11-1-2-14-15(5-11)24-10-23-14/h1-2,5,8-9,12-13,21H,3-4,6-7,10H2/t12-,13+/m0/s1
• InChIKey: OORMXWOTZYTXQF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-1,2,4-triazol-1-ylacetyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468266
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.26975277
• LogD (pH = 7.4): -0.26955077
• Log P: -0.26954815
• Molar Refractivity: 95.6727 cm^3
• Polarizability: 32.39091 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.18
• LOG S: -2.77
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 3