3-[2-(1H-imidazol-4-yl)ethyl]-1-[4-(3-methylpiperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 588854
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1(C(=O)c2ccc(NC(=O)NCCc3nc[nH]c3)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H25N5O2/c1-14-3-2-10-24(12-14)18(25)15-4-6-16(7-5-15)23-19(26)21-9-8-17-11-20-13-22-17/h4-7,11,13-14H,2-3,8-10,12H2,1H3,(H,20,22)(H2,21,23,26)
• InChIKey: FFFDYECBVFTTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.734257
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.74981225
• LogD (pH = 7.4): 1.4868796
• Log P: 1.5389059
• Molar Refractivity: 101.7244 cm^3
• Polarizability: 37.756813 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.07
• LOG S: -2.71
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5