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

• ChemBase ID: 661290
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: N1(CC(CO)(CCC1)CCCOC)C/C=C/c1ccccc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H29NO2/c1-22-15-7-12-19(17-21)11-6-14-20(16-19)13-5-10-18-8-3-2-4-9-18/h2-5,8-10,21H,6-7,11-17H2,1H3/b10-5+
• InChIKey: PQXYDISDEZIBGV-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05026699
• LogD (pH = 7.4): 1.8000116
• Log P: 2.932712
• Molar Refractivity: 93.5876 cm^3
• Polarizability: 36.23461 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -2.53
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 8