{2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}urea

• ChemBase ID: 692976
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H27N5O2/c19-18(25)20-13-17(24)23-8-4-7-16(14-23)22-11-9-21(10-12-22)15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H3,19,20,25)
• InChIKey: HJBGNMZMMPEXKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethyl}urea
• IUPAC Traditional name: 2-oxo-2-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethylurea
• Synonyms: N-{2-oxo-2-[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]ethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0135832
• LogD (pH = 7.4): -0.2988277
• Log P: 0.20068388
• Molar Refractivity: 97.5184 cm^3
• Polarizability: 37.199123 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -2.04
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4