N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,6-dimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 790895
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O2/c1-15-9-10-19-16(2)22(28-21(19)12-15)23(27)25-18-7-5-11-26(14-18)13-17-6-3-4-8-20(17)24/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,25,27)
• InChIKey: ZUXVFAKOEJPTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1746
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1275752
• LogD (pH = 7.4): 4.3944516
• Log P: 4.504914
• Molar Refractivity: 108.8934 cm^3
• Polarizability: 42.160046 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -5.35
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 4