1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one

• ChemBase ID: 525679
• Molecular Formular: C18H24F2N2O2
• Molecular Mass: 338.3921664
• Monoisotopic Mass: 338.18058446
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN1CCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H24F2N2O2/c19-15-6-5-14(11-16(15)20)12-22-10-4-7-18(24,17(22)23)13-21-8-2-1-3-9-21/h5-6,11,24H,1-4,7-10,12-13H2
• InChIKey: SFURVHUMRAEWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• IUPAC Traditional name: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
• Synonyms: 1-(3,4-difluorobenzyl)-3-hydroxy-3-(1-piperidinylmethyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1929011
• LogD (pH = 7.4): 0.14757767
• Log P: 2.172415
• Molar Refractivity: 88.419 cm^3
• Polarizability: 33.701694 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -3.04
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4