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

• ChemBase ID: 733618
• Molecular Formular: C25H29N3O3S
• Molecular Mass: 451.58106
• Monoisotopic Mass: 451.1929628
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)Cc3ncsc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)Cc1cscn1
• InChI: InChI=1S/C25H29N3O3S/c1-18-22(10-13-31-18)25(30)27(2)23(14-19-6-4-3-5-7-19)20-8-11-28(12-9-20)24(29)15-21-16-32-17-26-21/h3-7,10,13,16-17,20,23H,8-9,11-12,14-15H2,1-2H3
• InChIKey: UJUBKQMDNDLUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2770312
• LogD (pH = 7.4): 3.277228
• Log P: 3.2772305
• Molar Refractivity: 125.7293 cm^3
• Polarizability: 47.66796 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -3.92
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7