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

• ChemBase ID: 569318
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N[C@@H]1c2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c1-16-6-9-18(10-7-16)26-22(12-14-23-15-13-22)21(25)24-20-11-8-17-4-2-3-5-19(17)20/h2-7,9-10,20,23H,8,11-15H2,1H3,(H,24,25)/t20-/m0/s1
• InChIKey: XYIIXDWBEYTRDH-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17715631
• LogD (pH = 7.4): 1.187925
• Log P: 3.3643155
• Molar Refractivity: 102.7555 cm^3
• Polarizability: 40.219498 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.43
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4