N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 654954
• Molecular Formular: C28H29FN2O3S
• Molecular Mass: 492.6048632
• Monoisotopic Mass: 492.18829202
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C28H29FN2O3S/c1-19-8-14-35-26(19)18-31-12-9-28(33,10-13-31)22-5-6-24-21(16-22)17-25(34-24)27(32)30-11-7-20-3-2-4-23(29)15-20/h2-6,8,14-17,33H,7,9-13,18H2,1H3,(H,30,32)
• InChIKey: HFUADWDVUWLLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813967
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3986746
• LogD (pH = 7.4): 2.975672
• Log P: 4.6165237
• Molar Refractivity: 137.036 cm^3
• Polarizability: 52.935143 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.55
• LOG S: -7.43
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7