(5-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase ID: 747640
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: c1(oc(cc1)CO)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(o1)CO)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27NO4/c1-24-17-4-2-16(3-5-17)12-20(15-23)8-10-21(11-9-20)13-18-6-7-19(14-22)25-18/h2-7,22-23H,8-15H2,1H3
• InChIKey: XFXQPLYKVSGUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{[4-(hydroxymethyl)-4-[(4-methoxyphenyl)methyl]piperidin-1-yl]methyl}furan-2-yl)methanol
• Synonyms: [1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-(4-methoxybenzyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.707828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0251619
• LogD (pH = 7.4): 0.7457889
• Log P: 1.7049031
• Molar Refractivity: 97.7846 cm^3
• Polarizability: 37.830425 Å^3
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -2.34
• Polar Surface Area: 66.07 Å^2
• Rotatable Bonds: 6