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

• ChemBase ID: 653307
• Molecular Formular: C28H31N3O3S
• Molecular Mass: 489.62904
• Monoisotopic Mass: 489.20861287
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(ccs3)C)CC1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1sccc1C)N(CCc1ccccn1)C
• InChI: InChI=1S/C28H31N3O3S/c1-20-9-16-35-26(20)19-31-14-10-28(33,11-15-31)22-6-7-24-21(17-22)18-25(34-24)27(32)30(2)13-8-23-5-3-4-12-29-23/h3-7,9,12,16-18,33H,8,10-11,13-15,19H2,1-2H3
• InChIKey: MMBFBZPBKTZRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.247863
• LogD (pH = 7.4): 1.8682853
• Log P: 3.509649
• Molar Refractivity: 138.9816 cm^3
• Polarizability: 54.226776 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -5.88
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7