N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase ID: 624556
• Molecular Formular: C23H26F2N2O2S
• Molecular Mass: 432.5265464
• Monoisotopic Mass: 432.16830552
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cscc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C23H26F2N2O2S/c1-26(22(28)16-2-3-16)21(12-17-4-5-19(24)13-20(17)25)15-6-9-27(10-7-15)23(29)18-8-11-30-14-18/h4-5,8,11,13-16,21H,2-3,6-7,9-10,12H2,1H3
• InChIKey: XNDPCVLPAFKXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(thiophene-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• Synonyms: N-{2-(2,4-difluorophenyl)-1-[1-(3-thienylcarbonyl)-4-piperidinyl]ethyl}-N-methylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9040823
• LogD (pH = 7.4): 3.9040828
• Log P: 3.904083
• Molar Refractivity: 113.4457 cm^3
• Polarizability: 42.672283 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.58
• LOG S: -5.32
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6