(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-4-yl)-3-hydroxypiperidine-1-carboxamide

• ChemBase ID: 852905
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Nc1c2c(ccc1)CCC2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H24N2O4/c25-19-12-24(22(26)23-18-6-2-4-14-3-1-5-16(14)18)10-9-17(19)15-7-8-20-21(11-15)28-13-27-20/h2,4,6-8,11,17,19,25H,1,3,5,9-10,12-13H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: JYWCNEMWOIXIPG-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-4-yl)-3-hydroxypiperidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-4-yl)-3-hydroxypiperidine-1-carboxamide
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-N-(2,3-dihydro-1H-inden-4-yl)-3-hydroxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.45555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.229921
• LogD (pH = 7.4): 3.2299209
• Log P: 3.229921
• Molar Refractivity: 106.1093 cm^3
• Polarizability: 40.3073 Å^3
• Polar Surface Area: 71.03 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: 3.05
• LOG S: -4.58
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 2