methyl(propan-2-yl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase ID: 843358
• Molecular Formular: C15H29N5O2S
• Molecular Mass: 343.48806
• Monoisotopic Mass: 343.20419619
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN(C(C)C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)CN(C(C)C)C
• InChI: InChI=1S/C15H29N5O2S/c1-5-10-23(21,22)19-8-6-15(7-9-19)20-12-14(16-17-20)11-18(4)13(2)3/h12-13,15H,5-11H2,1-4H3
• InChIKey: KAZIOSMWLJQYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(propan-2-yl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC Traditional name: isopropyl(methyl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• Synonyms: N-methyl-N-({1-[1-(propylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.332144
• LogD (pH = 7.4): 0.2777367
• Log P: 0.5967405
• Molar Refractivity: 103.226 cm^3
• Polarizability: 36.331066 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -1.09
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6