(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methylfuran-2-carbonyl)piperidin-3-ol

• ChemBase ID: 318905
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(cco1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1occc1C
• InChI: InChI=1S/C18H19NO5/c1-11-5-7-22-17(11)18(21)19-6-4-13(14(20)9-19)12-2-3-15-16(8-12)24-10-23-15/h2-3,5,7-8,13-14,20H,4,6,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: BYELWRGNDIMYJB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methylfuran-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(3-methylfuran-2-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(3-methyl-2-furoyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4676285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7423791
• LogD (pH = 7.4): 1.7423791
• Log P: 1.7423791
• Molar Refractivity: 86.1989 cm^3
• Polarizability: 33.010616 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -3.22
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 2