N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(morpholin-4-yl)benzamide

• ChemBase ID: 476055
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1cc(N2CCOCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N1CCOCC1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN3O2/c24-22-9-2-1-5-19(22)16-26-10-4-7-20(17-26)25-23(28)18-6-3-8-21(15-18)27-11-13-29-14-12-27/h1-3,5-6,8-9,15,20H,4,7,10-14,16-17H2,(H,25,28)
• InChIKey: KGACWIILAMBLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(morpholin-4-yl)benzamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.172273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5963572
• LogD (pH = 7.4): 3.0799704
• Log P: 3.2884896
• Molar Refractivity: 113.5955 cm^3
• Polarizability: 42.722473 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.74
• LOG S: -4.3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5