1-(2-chlorophenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea

• ChemBase ID: 572770
• Molecular Formular: C17H24ClN3O
• Molecular Mass: 321.84496
• Monoisotopic Mass: 321.16079008
• SMILES: C(=O)(Nc1c(Cl)cccc1)NCC1(N2CCCC2)CCCC1
• Canonical SMILES: O=C(Nc1ccccc1Cl)NCC1(CCCC1)N1CCCC1
• InChI: InChI=1S/C17H24ClN3O/c18-14-7-1-2-8-15(14)20-16(22)19-13-17(9-3-4-10-17)21-11-5-6-12-21/h1-2,7-8H,3-6,9-13H2,(H2,19,20,22)
• InChIKey: YNQIOKIZWCEPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}urea
• Synonyms: N-(2-chlorophenyl)-N'-[(1-pyrrolidin-1-ylcyclopentyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.187983
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.027569033
• LogD (pH = 7.4): 1.3266134
• Log P: 3.4080439
• Molar Refractivity: 91.1621 cm^3
• Polarizability: 34.86443 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.6
• LOG S: -4.62
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4