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

• ChemBase ID: 341342
• Molecular Formular: C26H32N4O
• Molecular Mass: 416.55848
• Monoisotopic Mass: 416.25761166
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C26H32N4O/c1-31-24-11-9-20(10-12-24)25-23(18-28-29-25)17-27-19-26(30-13-5-2-6-14-30)15-21-7-3-4-8-22(21)16-26/h3-4,7-12,18,27H,2,5-6,13-17,19H2,1H3,(H,28,29)
• InChIKey: TVLYBSAFORSTCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.529811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8038303
• LogD (pH = 7.4): 2.1917634
• Log P: 4.616752
• Molar Refractivity: 126.6189 cm^3
• Polarizability: 50.118286 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.9
• LOG S: -3.7
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 6