1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol

• ChemBase ID: 534664
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: c1(c2c(ccc1O)cccc2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c(O)ccc2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H29NO3/c1-29-21-9-6-19(7-10-21)16-25(18-27)12-14-26(15-13-25)17-23-22-5-3-2-4-20(22)8-11-24(23)28/h2-11,27-28H,12-18H2,1H3
• InChIKey: YWPGXJPODSVTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol
• IUPAC Traditional name: 1-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}naphthalen-2-ol
• Synonyms: 1-{[4-(hydroxymethyl)-4-(4-methoxybenzyl)-1-piperidinyl]methyl}-2-naphthol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 4.01
• LOG S: -3.59

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.8465114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8916907
• LogD (pH = 7.4): 2.2640343
• Log P: 2.7991486
• Molar Refractivity: 117.1314 cm^3
• Polarizability: 46.670177 Å^3
• Polar Surface Area: 52.93 Å^2