1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase ID: 742736
• Molecular Formular: C17H24N6O2S
• Molecular Mass: 376.47646
• Monoisotopic Mass: 376.16814504
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H24N6O2S/c1-23-9-6-13(7-10-23)25-15-5-3-2-4-14(15)20-17(24)18-8-11-26-16-12-19-22-21-16/h2-5,12-13H,6-11H2,1H3,(H2,18,20,24)(H,19,21,22)
• InChIKey: BMTZGQICDMKVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC Traditional name: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• Synonyms: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.51791
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.716724
• LogD (pH = 7.4): -0.17746663
• Log P: 0.012130484
• Molar Refractivity: 104.7575 cm^3
• Polarizability: 39.31701 Å^3
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.88
• LOG S: -3.55
• Polar Surface Area: 95.17 Å^2
• Rotatable Bonds: 7