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

• ChemBase ID: 658147
• Molecular Formular: C17H29N5O2S
• Molecular Mass: 367.50946
• Monoisotopic Mass: 367.20419619
• SMILES: S(=O)(=O)(N1CC(c2n(c(nn2)CN2CCCCC2)C)CCC1)C1CC1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C1CC1)CN1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-20-16(13-21-9-3-2-4-10-21)18-19-17(20)14-6-5-11-22(12-14)25(23,24)15-7-8-15/h14-15H,2-13H2,1H3
• InChIKey: ZNACHNDEKXMTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropanesulfonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(cyclopropanesulfonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(cyclopropylsulfonyl)-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): -1.1700643
• LogD (pH = 7.4): 0.12188647
• Log P: 0.24040368
• Molar Refractivity: 99.4814 cm^3
• Polarizability: 38.488316 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: 1.41
• LOG S: -2.08
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4