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

• ChemBase ID: 525116
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1cncn1
• InChI: InChI=1S/C17H20N4O4/c22-14-8-20(17(23)4-6-21-10-18-9-19-21)5-3-13(14)12-1-2-15-16(7-12)25-11-24-15/h1-2,7,9-10,13-14,22H,3-6,8,11H2/t13-,14+/m0/s1
• InChIKey: FPZHHEJPCYUNOM-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4683485
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.03277843
• LogD (pH = 7.4): -0.03253851
• Log P: -0.032535415
• Molar Refractivity: 100.3721 cm^3
• Polarizability: 34.219894 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.02
• LOG S: -3.0
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 4