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

• ChemBase ID: 558985
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: c1(c(ccc(c1)CN1CCC(CC1)(CO)CCCc1ccccc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCC(CC1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C26H37NO3/c1-3-30-20-24-18-23(11-12-25(24)29-2)19-27-16-14-26(21-28,15-17-27)13-7-10-22-8-5-4-6-9-22/h4-6,8-9,11-12,18,28H,3,7,10,13-17,19-21H2,1-2H3
• InChIKey: RICVCGSYHLDAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.731443
• LogD (pH = 7.4): 3.4812226
• Log P: 4.613727
• Molar Refractivity: 124.218 cm^3
• Polarizability: 48.427452 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -4.98
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8