N-[(2-fluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 587529
• Molecular Formular: C22H27FN2O2
• Molecular Mass: 370.4603832
• Monoisotopic Mass: 370.20565633
• SMILES: N1(Cc2cc(O)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C22H27FN2O2/c23-21-9-2-1-7-19(21)14-24-22(27)11-10-17-6-4-12-25(15-17)16-18-5-3-8-20(26)13-18/h1-3,5,7-9,13,17,26H,4,6,10-12,14-16H2,(H,24,27)
• InChIKey: XZYSWGNEUXGSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[(3-hydroxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(3-hydroxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 40.591152 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.486246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79764557
• LogD (pH = 7.4): 2.5420628
• Log P: 3.409529
• Molar Refractivity: 105.6105 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 3.42
• LOG S: -3.96