N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide

• ChemBase ID: 496229
• Molecular Formular: C23H36FN3O2
• Molecular Mass: 405.5492432
• Monoisotopic Mass: 405.27915563
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)CC(C)C)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: CC(CN1CC[C@H]([C@H](C1)CCC(=O)NCc1ccccc1F)N1CCOCC1)C
• InChI: InChI=1S/C23H36FN3O2/c1-18(2)16-26-10-9-22(27-11-13-29-14-12-27)20(17-26)7-8-23(28)25-15-19-5-3-4-6-21(19)24/h3-6,18,20,22H,7-17H2,1-2H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: GNFHGUOIGUWOBU-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[(3S,4R)-1-(2-methylpropyl)-4-(morpholin-4-yl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[(3S*,4R*)-1-isobutyl-4-(4-morpholinyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5057248
• LogD (pH = 7.4): 0.12439703
• Log P: 2.5749059
• Molar Refractivity: 115.0896 cm^3
• Polarizability: 44.779568 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.28
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 7