3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 700611
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: n1c2c(F)cccc2ccc1CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C23H30FN3O2/c24-21-5-1-3-18-7-8-19(26-23(18)21)16-27-12-10-17(11-13-27)6-9-22(28)25-15-20-4-2-14-29-20/h1,3,5,7-8,17,20H,2,4,6,9-16H2,(H,25,28)
• InChIKey: SFSCFAZAKKIZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{1-[(8-fluoroquinolin-2-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: 3-{1-[(8-fluoro-2-quinolinyl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.663345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62734884
• LogD (pH = 7.4): 2.3411252
• Log P: 2.8380744
• Molar Refractivity: 110.7478 cm^3
• Polarizability: 44.343967 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.0
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7