1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea

• ChemBase ID: 360518
• Molecular Formular: C17H23FN6O
• Molecular Mass: 346.4025232
• Monoisotopic Mass: 346.19173761
• SMILES: c1(nnn(c1)C)NC(=O)NCC(N1CCCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCC(c1ccc(cc1)F)N1CCCCC1
• InChI: InChI=1S/C17H23FN6O/c1-23-12-16(21-22-23)20-17(25)19-11-15(24-9-3-2-4-10-24)13-5-7-14(18)8-6-13/h5-8,12,15H,2-4,9-11H2,1H3,(H2,19,20,25)
• InChIKey: ZMCZCHXCGFUHND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)-2-(piperidin-1-yl)ethyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[2-(4-fluorophenyl)-2-piperidin-1-ylethyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923163
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4920577
• LogD (pH = 7.4): 2.1513727
• Log P: 2.5384812
• Molar Refractivity: 106.7286 cm^3
• Polarizability: 35.183136 Å^3
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.0
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 5