N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 772435
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C22H26N2O3/c1-15-6-8-17(9-7-15)27-22(10-12-23-13-11-22)21(26)24-20-18-5-3-2-4-16(18)14-19(20)25/h2-9,19-20,23,25H,10-14H2,1H3,(H,24,26)/t19-,20+/m0/s1
• InChIKey: WGZDUJOYLQZTTL-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(4-methylphenoxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.699936
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8977425
• LogD (pH = 7.4): 0.113055445
• Log P: 2.2894118
• Molar Refractivity: 104.117 cm^3
• Polarizability: 40.827305 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.2
• LOG S: -3.75
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4