2-[(4-methylpiperidin-1-yl)methyl]-4-phenylphenol

• ChemBase ID: 410345
• Molecular Formular: C19H23NO
• Molecular Mass: 281.39202
• Monoisotopic Mass: 281.17796436
• SMILES: c1(cc(ccc1O)c1ccccc1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1cc(ccc1O)c1ccccc1
• InChI: InChI=1S/C19H23NO/c1-15-9-11-20(12-10-15)14-18-13-17(7-8-19(18)21)16-5-3-2-4-6-16/h2-8,13,15,21H,9-12,14H2,1H3
• InChIKey: BIAULHWRDQTJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperidin-1-yl)methyl]-4-phenylphenol
• IUPAC Traditional name: 2-[(4-methylpiperidin-1-yl)methyl]-4-phenylphenol
• Synonyms: 3-[(4-methyl-1-piperidinyl)methyl]-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0262532
• LogD (pH = 7.4): 2.3006516
• Log P: 3.0797195
• Molar Refractivity: 88.4084 cm^3
• Polarizability: 35.6906 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.9
• LOG S: -3.84
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3