N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide

• ChemBase ID: 560391
• Molecular Formular: C28H32N4O2S
• Molecular Mass: 488.64428
• Monoisotopic Mass: 488.22459728
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4nccs4)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O2S/c1-21-25(12-17-34-21)27(33)30(2)26(19-22-7-4-3-5-8-22)23-10-15-31(16-11-23)20-24-9-6-14-32(24)28-29-13-18-35-28/h3-9,12-14,17-18,23,26H,10-11,15-16,19-20H2,1-2H3
• InChIKey: HHGFNEMIDKCGLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5420933
• LogD (pH = 7.4): 4.3151064
• Log P: 5.120389
• Molar Refractivity: 150.824 cm^3
• Polarizability: 53.438633 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.17
• LOG S: -4.58
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 8