3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase ID: 640101
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(CNC1Cc2c(C1)cccc2)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-17-6-4-7-18(12-17)15-25-11-5-10-23(27,22(25)26)16-24-21-13-19-8-2-3-9-20(19)14-21/h2-4,6-9,12,21,24,27H,5,10-11,13-16H2,1H3
• InChIKey: WXHTWPBQGRQNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,3-dihydro-1H-inden-2-yl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC Traditional name: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• Synonyms: 3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19657381
• LogD (pH = 7.4): 1.5864825
• Log P: 3.2798085
• Molar Refractivity: 107.9381 cm^3
• Polarizability: 41.850372 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -4.61
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5