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

• ChemBase ID: 471809
• Molecular Formular: C22H27F2N3O2
• Molecular Mass: 403.4654864
• Monoisotopic Mass: 403.20713356
• SMILES: N1(C(=O)CN(Cc2ncccc2)C)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN(Cc1ccccn1)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2N3O2/c1-26(13-19-5-2-3-9-25-19)14-21(29)27-10-4-8-22(15-27,16-28)12-17-6-7-18(23)11-20(17)24/h2-3,5-7,9,11,28H,4,8,10,12-16H2,1H3
• InChIKey: ALFNXZFBYYLKMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-[methyl(pyridin-2-ylmethyl)amino]ethanone
• Synonyms: {3-(2,4-difluorobenzyl)-1-[N-methyl-N-(2-pyridinylmethyl)glycyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5247048
• LogD (pH = 7.4): 2.0595047
• Log P: 2.07318
• Molar Refractivity: 107.537 cm^3
• Polarizability: 41.25229 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -2.7
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 7