N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 474234
• Molecular Formular: C24H26F2N4O2
• Molecular Mass: 440.4856464
• Monoisotopic Mass: 440.20238253
• SMILES: n1c(CC(=O)N2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)c2c([nH]1)cccc2
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C24H26F2N4O2/c25-19-9-7-17(12-20(19)26)14-27-23(31)10-8-16-4-3-11-30(15-16)24(32)13-22-18-5-1-2-6-21(18)28-29-22/h1-2,5-7,9,12,16H,3-4,8,10-11,13-15H2,(H,27,31)(H,28,29)
• InChIKey: KAFBSXWIRCJVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-[1-(1H-indazol-3-ylacetyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.710793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1711528
• LogD (pH = 7.4): 3.17114
• Log P: 3.1711607
• Molar Refractivity: 117.8696 cm^3
• Polarizability: 45.500057 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.19
• LOG S: -5.79
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 7