N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide

• ChemBase ID: 313785
• Molecular Formular: C26H33FN2O2S
• Molecular Mass: 456.6158232
• Monoisotopic Mass: 456.22467753
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)CC2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F)CC1CCCC1
• InChI: InChI=1S/C26H33FN2O2S/c1-28(26(31)22-12-15-32-18-22)24(17-21-8-4-5-9-23(21)27)20-10-13-29(14-11-20)25(30)16-19-6-2-3-7-19/h4-5,8-9,12,15,18-20,24H,2-3,6-7,10-11,13-14,16-17H2,1H3
• InChIKey: VSDYPXUQKWNSJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-{1-[1-(2-cyclopentylacetyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• Synonyms: N-[1-[1-(cyclopentylacetyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.839119
• LogD (pH = 7.4): 4.83912
• Log P: 4.83912
• Molar Refractivity: 127.0064 cm^3
• Polarizability: 48.457993 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.77
• LOG S: -6.0
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7