N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide

• ChemBase ID: 498686
• Molecular Formular: C20H29FN2O2
• Molecular Mass: 348.4548632
• Monoisotopic Mass: 348.2213064
• SMILES: N1(Cc2cc(c(cc2)F)C)CC(CNC(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCCN(C1)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H29FN2O2/c1-15-11-16(4-5-19(15)21)13-23-8-2-3-17(14-23)12-22-20(24)18-6-9-25-10-7-18/h4-5,11,17-18H,2-3,6-10,12-14H2,1H3,(H,22,24)
• InChIKey: YARHGCLMCPYFSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• IUPAC Traditional name: N-({1-[(4-fluoro-3-methylphenyl)methyl]piperidin-3-yl}methyl)oxane-4-carboxamide
• Synonyms: N-{[1-(4-fluoro-3-methylbenzyl)piperidin-3-yl]methyl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24900322
• LogD (pH = 7.4): 1.5181562
• Log P: 2.5239537
• Molar Refractivity: 98.1538 cm^3
• Polarizability: 37.65867 Å^3
• Polar Surface Area: 41.57 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: 1.88
• LOG S: -3.35
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5