N-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 532493
• Molecular Formular: C24H25F2N3O2
• Molecular Mass: 425.4710064
• Monoisotopic Mass: 425.1914835
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C24H25F2N3O2/c25-20-7-3-17(12-21(20)26)14-28-23(30)8-4-16-2-1-11-29(15-16)24(31)19-6-5-18-9-10-27-22(18)13-19/h3,5-7,9-10,12-13,16,27H,1-2,4,8,11,14-15H2,(H,28,30)
• InChIKey: GETVXSKGUFBOGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-[1-(1H-indole-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(1H-indol-6-ylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5808449
• LogD (pH = 7.4): 3.580845
• Log P: 3.580845
• Molar Refractivity: 115.2616 cm^3
• Polarizability: 44.325798 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.09
• LOG S: -6.32
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6