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

• ChemBase ID: 857103
• Molecular Formular: C20H29FN6
• Molecular Mass: 372.4828632
• Monoisotopic Mass: 372.24377318
• SMILES: n1(c(nnc1C1CCN(c2c(F)cncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ccncc1F)CN1CCCCCC1
• InChI: InChI=1S/C20H29FN6/c1-25-19(15-26-10-4-2-3-5-11-26)23-24-20(25)16-7-12-27(13-8-16)18-6-9-22-14-17(18)21/h6,9,14,16H,2-5,7-8,10-13,15H2,1H3
• InChIKey: UHNLJMKNWHXJMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7501311
• LogD (pH = 7.4): 1.5021344
• Log P: 1.8533385
• Molar Refractivity: 107.4634 cm^3
• Polarizability: 39.611824 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -3.34
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4