[4-(2-phenylethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]methanol

• ChemBase ID: 444891
• Molecular Formular: C23H29NO
• Molecular Mass: 335.48246
• Monoisotopic Mass: 335.22491455
• SMILES: N1(CCC(CCc2ccccc2)(CC1)CO)C/C=C/c1ccccc1
• Canonical SMILES: OCC1(CCN(CC1)C/C=C/c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C23H29NO/c25-20-23(14-13-22-10-5-2-6-11-22)15-18-24(19-16-23)17-7-12-21-8-3-1-4-9-21/h1-12,25H,13-20H2/b12-7+
• InChIKey: CUVQZAIOURJFLM-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenylethyl)-1-[(2E)-3-phenylprop-2-en-1-yl]piperidin-4-yl]methanol
• Synonyms: {4-(2-phenylethyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7381308
• LogD (pH = 7.4): 3.4654987
• Log P: 4.7041607
• Molar Refractivity: 107.1567 cm^3
• Polarizability: 41.444393 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.58
• LOG S: -4.67
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7