1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 677252
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c1(c(cc2c(c1)CCC2)OCC)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCOc1cc2CCCc2cc1CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C23H30N2O2/c1-3-27-21-14-19-6-4-5-18(19)13-20(21)16-25-11-9-23(26,10-12-25)22-8-7-17(2)15-24-22/h7-8,13-15,26H,3-6,9-12,16H2,1-2H3
• InChIKey: BZORQCKVPVYKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.399264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3043652
• LogD (pH = 7.4): 3.0761456
• Log P: 3.7693655
• Molar Refractivity: 109.4325 cm^3
• Polarizability: 42.255093 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -3.23
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5