3-[2-(1H-imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase ID: 484796
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1(cncc1)C(CNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCC(n1cncc1)C
• InChI: InChI=1S/C19H27N5O2/c1-15(24-12-9-20-14-24)13-21-19(25)22-16-3-5-17(6-4-16)26-18-7-10-23(2)11-8-18/h3-6,9,12,14-15,18H,7-8,10-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: MMVHWOAOXTVAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[2-(imidazol-1-yl)propyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• Synonyms: N-[2-(1H-imidazol-1-yl)propyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.19353
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.173435
• LogD (pH = 7.4): 0.026861101
• Log P: 1.2937235
• Molar Refractivity: 102.768 cm^3
• Polarizability: 38.95873 Å^3
• Polar Surface Area: 71.42 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: 1.36
• LOG S: -2.97
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6