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

• ChemBase ID: 733094
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: N1(C(=O)c2[nH]ccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H18N2O4/c20-14-9-19(17(21)13-2-1-6-18-13)7-5-12(14)11-3-4-15-16(8-11)23-10-22-15/h1-4,6,8,12,14,18,20H,5,7,9-10H2/t12-,14+/m0/s1
• InChIKey: LDYROIWDHRGXTA-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(1H-pyrrole-2-carbonyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1685963
• LogD (pH = 7.4): 1.168596
• Log P: 1.1685963
• Molar Refractivity: 83.4031 cm^3
• Polarizability: 32.063286 Å^3
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -2.24
• Polar Surface Area: 74.79 Å^2
• Rotatable Bonds: 2