4-[1-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase ID: 859642
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCC(C(N2CCOCC2)C)CC1)C
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H32N6O/c1-16-12-20(18(3)26(16)25-14-21-22-15-25)13-23-6-4-19(5-7-23)17(2)24-8-10-27-11-9-24/h12,14-15,17,19H,4-11,13H2,1-3H3
• InChIKey: ZGMVCRRDJUJQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC Traditional name: 4-[1-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine
• Synonyms: 4-[1-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}piperidin-4-yl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.6108985
• LogD (pH = 7.4): -2.275946
• Log P: 0.07604725
• Molar Refractivity: 113.8717 cm^3
• Polarizability: 41.456318 Å^3
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -2.51
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 5