N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide

• ChemBase ID: 428188
• Molecular Formular: C29H33F2N3O2
• Molecular Mass: 493.5880264
• Monoisotopic Mass: 493.25408375
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C29H33F2N3O2/c1-17-18(2)32-26-9-7-22(14-24(17)26)29(36)34-12-10-19(11-13-34)27(33(3)28(35)20-4-5-20)15-21-6-8-23(30)16-25(21)31/h6-9,14,16,19-20,27,32H,4-5,10-13,15H2,1-3H3
• InChIKey: FZHITKJRLOKRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• IUPAC Traditional name: N-[2-(2,4-difluorophenyl)-1-[1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
• Synonyms: N-(2-(2,4-difluorophenyl)-1-{1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.12671
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.935385
• LogD (pH = 7.4): 4.9353857
• Log P: 4.9353857
• Molar Refractivity: 137.6173 cm^3
• Polarizability: 52.63922 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.05
• LOG S: -7.58
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6