3-[3-(1H-imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea

• ChemBase ID: 462502
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: C(=O)(Nc1cc(CN2CCCCC2)ccc1)NCCCn1cncc1
• Canonical SMILES: O=C(Nc1cccc(c1)CN1CCCCC1)NCCCn1cncc1
• InChI: InChI=1S/C19H27N5O/c25-19(21-8-5-12-24-13-9-20-16-24)22-18-7-4-6-17(14-18)15-23-10-2-1-3-11-23/h4,6-7,9,13-14,16H,1-3,5,8,10-12,15H2,(H2,21,22,25)
• InChIKey: CVBMIOLYDZMUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• IUPAC Traditional name: 3-[3-(imidazol-1-yl)propyl]-1-[3-(piperidin-1-ylmethyl)phenyl]urea
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-N'-[3-(piperidin-1-ylmethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7150804
• LogD (pH = 7.4): 0.44716063
• Log P: 1.8597363
• Molar Refractivity: 101.985 cm^3
• Polarizability: 38.276665 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.18
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7