(1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol

• ChemBase ID: 391920
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: N1(CC(CO)(CCCc2ccccc2)CCC1)Cc1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C26H37NO3/c1-3-30-19-24-17-23(12-13-25(24)29-2)18-27-16-8-15-26(20-27,21-28)14-7-11-22-9-5-4-6-10-22/h4-6,9-10,12-13,17,28H,3,7-8,11,14-16,18-21H2,1-2H3
• InChIKey: VYFUTFOEZCNQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-3-(3-phenylpropyl)piperidin-3-yl)methanol
• Synonyms: [1-[3-(ethoxymethyl)-4-methoxybenzyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -4.05
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8610549
• LogD (pH = 7.4): 3.6047566
• Log P: 4.7696347
• Molar Refractivity: 124.064 cm^3
• Polarizability: 48.427452 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 15.071244
• H Acceptors: 4