1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase ID: 554251
• Molecular Formular: C20H29FN2O3
• Molecular Mass: 364.4542632
• Monoisotopic Mass: 364.21622102
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H29FN2O3/c1-26-14-17-7-11-22(12-8-17)15-20(25)9-2-10-23(19(20)24)13-16-3-5-18(21)6-4-16/h3-6,17,25H,2,7-15H2,1H3
• InChIKey: FQVAQCGSFHWEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(methoxymethyl)piperidin-1-yl]methyl}piperidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-3-hydroxy-3-{[4-(methoxymethyl)-1-piperidinyl]methyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7643093
• LogD (pH = 7.4): -0.4241556
• Log P: 1.6011338
• Molar Refractivity: 99.3541 cm^3
• Polarizability: 38.373486 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.73
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5