1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase ID: 536603
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)C)NCCCN1CC(=O)NCC1
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C16H21N5O2/c1-12-3-4-14(9-13(12)10-17)20-16(23)19-5-2-7-21-8-6-18-15(22)11-21/h3-4,9H,2,5-8,11H2,1H3,(H,18,22)(H2,19,20,23)
• InChIKey: WKUMBIWTSNZUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 1-(3-cyano-4-methylphenyl)-3-[3-(3-oxopiperazin-1-yl)propyl]urea
• Synonyms: N-(3-cyano-4-methylphenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.502738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.54202384
• LogD (pH = 7.4): 0.24315356
• Log P: 0.27240038
• Molar Refractivity: 88.9762 cm^3
• Polarizability: 33.014027 Å^3
• Polar Surface Area: 97.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.19
• LOG S: -3.24
• Polar Surface Area: 97.26 Å^2
• Rotatable Bonds: 5