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

• ChemBase ID: 487303
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C1(=O)C(CNC2Cc3c(C2)cccc3)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H26N2O3/c1-23-10-9-20-8-4-7-18(22,17(20)21)13-19-16-11-14-5-2-3-6-15(14)12-16/h2-3,5-6,16,19,22H,4,7-13H2,1H3
• InChIKey: DTLUIMSLQNCGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.453838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0882988
• LogD (pH = 7.4): -0.6983952
• Log P: 0.99493843
• Molar Refractivity: 89.3278 cm^3
• Polarizability: 34.861713 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -2.38
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5