[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol

• ChemBase ID: 865690
• Molecular Formular: C23H29NO2
• Molecular Mass: 351.48186
• Monoisotopic Mass: 351.21982917
• SMILES: N1(CC(CCc2ccccc2)(CO)CCC1)Cc1cc2c(OCC2)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc2c(c1)CCO2)CCc1ccccc1
• InChI: InChI=1S/C23H29NO2/c25-18-23(12-9-19-5-2-1-3-6-19)11-4-13-24(17-23)16-20-7-8-22-21(15-20)10-14-26-22/h1-3,5-8,15,25H,4,9-14,16-18H2
• InChIKey: GXTMWEUWAIPZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)piperidin-3-yl]methanol
• Synonyms: [1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.070705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.076522
• LogD (pH = 7.4): 2.7681084
• Log P: 4.13237
• Molar Refractivity: 106.4569 cm^3
• Polarizability: 41.413204 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.22
• LOG S: -3.97
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6