4-{3-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine

• ChemBase ID: 445250
• Molecular Formular: C15H19ClN4O
• Molecular Mass: 306.79056
• Monoisotopic Mass: 306.12473893
• SMILES: n1(c(nnc1)CCCN1CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1cnnc1CCCN1CCOCC1
• InChI: InChI=1S/C15H19ClN4O/c16-13-3-5-14(6-4-13)20-12-17-18-15(20)2-1-7-19-8-10-21-11-9-19/h3-6,12H,1-2,7-11H2
• InChIKey: SGKPVPIHMOMBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine
• IUPAC Traditional name: 4-{3-[4-(4-chlorophenyl)-1,2,4-triazol-3-yl]propyl}morpholine
• Synonyms: 4-{3-[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]propyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.18105638
• LogD (pH = 7.4): 1.552885
• Log P: 1.70174
• Molar Refractivity: 95.426 cm^3
• Polarizability: 32.690845 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.27
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5