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

• ChemBase ID: 533031
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCCC1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H29N5O2S/c1-19-15(13-20-9-5-3-4-6-10-20)17-18-16(19)14-7-11-21(12-8-14)24(2,22)23/h14H,3-13H2,1-2H3
• InChIKey: GZFXQNSZJRCXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.56
• LOG S: -2.12
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): -2.1070743
• LogD (pH = 7.4): -0.5272396
• Log P: -0.24087808
• Molar Refractivity: 96.7776 cm^3
• Polarizability: 37.37267 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0