3-[(cycloheptylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase ID: 846524
• Molecular Formular: C20H29FN2O2
• Molecular Mass: 348.4548632
• Monoisotopic Mass: 348.2213064
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H29FN2O2/c21-18-11-6-5-8-16(18)14-23-13-7-12-20(25,19(23)24)15-22-17-9-3-1-2-4-10-17/h5-6,8,11,17,22,25H,1-4,7,9-10,12-15H2
• InChIKey: IVMHBYFNTJPTRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cycloheptylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-[(cycloheptylamino)methyl]-1-[(2-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• Synonyms: 3-[(cycloheptylamino)methyl]-1-(2-fluorobenzyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16578376
• LogD (pH = 7.4): 0.6933749
• Log P: 3.0401382
• Molar Refractivity: 96.3811 cm^3
• Polarizability: 37.66134 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.82
• LOG S: -3.81
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5