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

• ChemBase ID: 386320
• Molecular Formular: C27H29F2N3O2
• Molecular Mass: 465.5348664
• Monoisotopic Mass: 465.22278362
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C27H29F2N3O2/c1-31(26(33)18-2-3-18)25(15-19-4-6-22(28)16-23(19)29)17-9-12-32(13-10-17)27(34)21-5-7-24-20(14-21)8-11-30-24/h4-8,11,14,16-18,25,30H,2-3,9-10,12-13,15H2,1H3
• InChIKey: HUGGDDIOFWQCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.916997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2224026
• LogD (pH = 7.4): 4.222403
• Log P: 4.222403
• Molar Refractivity: 127.4264 cm^3
• Polarizability: 49.117237 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -6.6