3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 496810
• Molecular Formular: C26H29FN2O3
• Molecular Mass: 436.5184632
• Monoisotopic Mass: 436.21622102
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C26H29FN2O3/c1-17-3-9-22-18(2)25(32-23(22)15-17)26(31)29-13-11-19(12-14-29)6-10-24(30)28-16-20-4-7-21(27)8-5-20/h3-5,7-9,15,19H,6,10-14,16H2,1-2H3,(H,28,30)
• InChIKey: VFIULNARUKFQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.367395
• LogD (pH = 7.4): 4.367395
• Log P: 4.367395
• Molar Refractivity: 122.8367 cm^3
• Polarizability: 47.367794 Å^3
• Polar Surface Area: 62.55 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: 4.28
• LOG S: -7.13
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6