N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase ID: 668881
• Molecular Formular: C24H27ClN4
• Molecular Mass: 406.95098
• Monoisotopic Mass: 406.19242456
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4/c25-21-9-7-17(8-10-21)24-20(15-27-28-24)14-26-22-6-3-11-29(16-22)23-12-18-4-1-2-5-19(18)13-23/h1-2,4-5,7-10,15,22-23,26H,3,6,11-14,16H2,(H,27,28)
• InChIKey: IXJIZTJXPYRIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4739633
• LogD (pH = 7.4): 2.8943474
• Log P: 5.069898
• Molar Refractivity: 120.1401 cm^3
• Polarizability: 47.597553 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.88
• LOG S: -4.52
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5