1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-chloropyridin-3-yl)urea

• ChemBase ID: 453930
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: C(=O)(Nc1c(nccc1)Cl)NCCN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1cccnc1Cl)NCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H24ClN5O/c20-18-17(7-4-8-21-18)23-19(26)22-9-10-24-11-13-25(14-12-24)15-16-5-2-1-3-6-16/h1-8H,9-15H2,(H2,22,23,26)
• InChIKey: OAGRHRFIKOIVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-chloropyridin-3-yl)urea
• IUPAC Traditional name: 1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(2-chloropyridin-3-yl)urea
• Synonyms: N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(2-chloropyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.371265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35608622
• LogD (pH = 7.4): 1.4181008
• Log P: 2.2978733
• Molar Refractivity: 106.8854 cm^3
• Polarizability: 40.353813 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.74
• LOG S: -3.41
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 6