1-(ethanesulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 777481
• Molecular Formular: C16H29N5O2S
• Molecular Mass: 355.49876
• Monoisotopic Mass: 355.20419619
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C16H29N5O2S/c1-3-24(22,23)21-11-7-14(8-12-21)16-18-17-15(19(16)2)13-20-9-5-4-6-10-20/h14H,3-13H2,1-2H3
• InChIKey: XKWPEGPYPLGGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(ethylsulfonyl)-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5880986
• LogD (pH = 7.4): -0.29526272
• Log P: -0.17644957
• Molar Refractivity: 97.049 cm^3
• Polarizability: 37.37267 Å^3
• Polar Surface Area: 71.33 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: 1.52
• LOG S: -2.08
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4