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

• ChemBase ID: 370277
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(S(=O)(=O)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)S(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C14H25N5O2S/c1-17-13(11-18-7-3-4-8-18)15-16-14(17)12-6-5-9-19(10-12)22(2,20)21/h12H,3-11H2,1-2H3
• InChIKey: NPYBORCYMWZDQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-methanesulfonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5032773
• LogD (pH = 7.4): -1.1256105
• Log P: -0.9741079
• Molar Refractivity: 87.4216 cm^3
• Polarizability: 33.705475 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -0.98
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3