3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 486267
• Molecular Formular: C24H29FN2O
• Molecular Mass: 380.4982632
• Monoisotopic Mass: 380.22639178
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H29FN2O/c1-17-13-21(25)9-10-23(17)26-24(28)11-8-18-5-4-12-27(16-18)22-14-19-6-2-3-7-20(19)15-22/h2-3,6-7,9-10,13,18,22H,4-5,8,11-12,14-16H2,1H3,(H,26,28)
• InChIKey: MXKQQLFLLZZTJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628557
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7532187
• LogD (pH = 7.4): 2.889316
• Log P: 5.177619
• Molar Refractivity: 113.3514 cm^3
• Polarizability: 42.704277 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.34
• LOG S: -6.2
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5