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

• ChemBase ID: 844694
• Molecular Formular: C17H31N5O2S
• Molecular Mass: 369.52534
• Monoisotopic Mass: 369.21984626
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCCC2)C)CCC1)C(C)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C(C)C)CN1CCCCC1
• InChI: InChI=1S/C17H31N5O2S/c1-14(2)25(23,24)22-11-7-8-15(12-22)17-19-18-16(20(17)3)13-21-9-5-4-6-10-21/h14-15H,4-13H2,1-3H3
• InChIKey: QDNUWSIYNJKVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• IUPAC Traditional name: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(propane-2-sulfonyl)piperidine
• Synonyms: 1-(isopropylsulfonyl)-3-[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): -0.86224586
• LogD (pH = 7.4): 0.4297049
• Log P: 0.5482221
• Molar Refractivity: 101.4376 cm^3
• Polarizability: 39.207764 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: 1.92
• LOG S: -2.53
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4