4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol

• ChemBase ID: 658777
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: N1(C/C(=C/c2ccccc2)/C)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C16H23NO2/c1-14(11-15-5-3-2-4-6-15)12-17-9-7-16(19,13-18)8-10-17/h2-6,11,18-19H,7-10,12-13H2,1H3/b14-11+
• InChIKey: ZISXDIMWXCHGFP-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8076935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3678614
• LogD (pH = 7.4): 0.40536553
• Log P: 1.3196459
• Molar Refractivity: 79.1075 cm^3
• Polarizability: 30.623837 Å^3
• Polar Surface Area: 43.7 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: 1.57
• LOG S: -1.44
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4