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

• ChemBase ID: 594292
• Molecular Formular: C18H25FN6O
• Molecular Mass: 360.4291032
• Monoisotopic Mass: 360.20738767
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(c2c(F)cncc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ccncc1F)CN1CCOCC1
• InChI: InChI=1S/C18H25FN6O/c1-23-17(13-24-7-9-26-10-8-24)21-22-18(23)14-3-2-6-25(12-14)16-4-5-20-11-15(16)19/h4-5,11,14H,2-3,6-10,12-13H2,1H3
• InChIKey: BDEOHNMMMVAYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.2557784
• LogD (pH = 7.4): 0.46034485
• Log P: 0.4958107
• Molar Refractivity: 99.6409 cm^3
• Polarizability: 36.66194 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.0
• LOG S: -1.67
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4