3-(1H-indazol-5-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

• ChemBase ID: 560166
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1[nH]c2c(cc(NC(=O)NCC3CCN(CCc4ccccc4)CC3)cc2)c1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cn[nH]2)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N5O/c28-22(25-20-6-7-21-19(14-20)16-24-26-21)23-15-18-9-12-27(13-10-18)11-8-17-4-2-1-3-5-17/h1-7,14,16,18H,8-13,15H2,(H,24,26)(H2,23,25,28)
• InChIKey: AQSQTUZYXZNLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indazol-5-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• IUPAC Traditional name: 3-(1H-indazol-5-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• Synonyms: N-1H-indazol-5-yl-N'-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.128811
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.405467
• LogD (pH = 7.4): 1.0137314
• Log P: 2.9246898
• Molar Refractivity: 114.1462 cm^3
• Polarizability: 43.883904 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.53
• LOG S: -4.97
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6