N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 560878
• Molecular Formular: C19H28FN3O2
• Molecular Mass: 349.4429232
• Monoisotopic Mass: 349.21655537
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCN2OCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCN1CCCCO1
• InChI: InChI=1S/C19H28FN3O2/c20-18-8-2-1-6-16(18)14-22-10-5-7-17(15-22)21-19(24)9-12-23-11-3-4-13-25-23/h1-2,6,8,17H,3-5,7,9-15H2,(H,21,24)
• InChIKey: XYBGIKPFSMQIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08249076
• LogD (pH = 7.4): 1.4492822
• Log P: 1.6921456
• Molar Refractivity: 96.0435 cm^3
• Polarizability: 37.42367 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -1.72
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6