1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one

• ChemBase ID: 385260
• Molecular Formular: C22H25F2NO3
• Molecular Mass: 389.4356064
• Monoisotopic Mass: 389.18025011
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCC(C1)(CO)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H25F2NO3/c1-28-19-5-2-4-16(10-19)11-21(27)25-9-3-8-22(14-25,15-26)13-17-6-7-18(23)12-20(17)24/h2,4-7,10,12,26H,3,8-9,11,13-15H2,1H3
• InChIKey: SDBGTZRVELAKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(3-methoxyphenyl)ethanone
• Synonyms: {3-(2,4-difluorobenzyl)-1-[(3-methoxyphenyl)acetyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2700775
• LogD (pH = 7.4): 3.2700775
• Log P: 3.2700775
• Molar Refractivity: 103.3596 cm^3
• Polarizability: 39.465603 Å^3
• Polar Surface Area: 49.77 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: 4.39
• LOG S: -4.25
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5