3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 519171
• Molecular Formular: C14H21ClN6O3
• Molecular Mass: 356.80794
• Monoisotopic Mass: 356.13636624
• SMILES: C1(N(C(=O)CCc2nc(n[nH]2)Cl)CCNC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCNCC1C(=O)N1CCOCC1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C14H21ClN6O3/c15-14-17-11(18-19-14)1-2-12(22)21-4-3-16-9-10(21)13(23)20-5-7-24-8-6-20/h10,16H,1-9H2,(H,17,18,19)
• InChIKey: OGMMCMXJZNVINR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-[2-(morpholine-4-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 4-({1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-2-piperazinyl}carbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.396537
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9089584
• LogD (pH = 7.4): -1.5450178
• Log P: -1.5323248
• Molar Refractivity: 88.6431 cm^3
• Polarizability: 33.719875 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.48
• LOG S: -2.7
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4