N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide

• ChemBase ID: 365590
• Molecular Formular: C25H31FN4OS
• Molecular Mass: 454.6032432
• Monoisotopic Mass: 454.22026085
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(N(C(=O)c2cscc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cnn(c1C)C)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C25H31FN4OS/c1-18-22(15-27-29(18)3)16-30-11-8-19(9-12-30)24(14-20-6-4-5-7-23(20)26)28(2)25(31)21-10-13-32-17-21/h4-7,10,13,15,17,19,24H,8-9,11-12,14,16H2,1-3H3
• InChIKey: PONPKIQMLQGGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-(1-{1-[(1,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N-methylthiophene-3-carboxamide
• Synonyms: N-[1-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3569525
• LogD (pH = 7.4): 3.1264126
• Log P: 4.106585
• Molar Refractivity: 140.2246 cm^3
• Polarizability: 48.37243 Å^3
• Polar Surface Area: 41.37 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: 3.43
• LOG S: -4.91
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7