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

• ChemBase ID: 698066
• Molecular Formular: C23H27ClN2O
• Molecular Mass: 382.92628
• Monoisotopic Mass: 382.18119117
• SMILES: N1(C2Cc3c(C2)cccc3)CCC(CC1)CCC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CCC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H27ClN2O/c24-21-7-3-4-8-22(21)25-23(27)10-9-17-11-13-26(14-12-17)20-15-18-5-1-2-6-19(18)16-20/h1-8,17,20H,9-16H2,(H,25,27)
• InChIKey: XSNMNLNELSFZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.736475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5893036
• LogD (pH = 7.4): 2.5131865
• Log P: 5.047587
• Molar Refractivity: 112.9756 cm^3
• Polarizability: 43.16985 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: 4.21
• LOG S: -6.01
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5