3-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

• ChemBase ID: 767035
• Molecular Formular: C13H23N5O2S
• Molecular Mass: 313.41902
• Monoisotopic Mass: 313.157246
• SMILES: S(=O)(=O)(N1CCCC1)CCn1nnc(c1)C1CNCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C13H23N5O2S/c19-21(20,18-6-1-2-7-18)9-8-17-11-13(15-16-17)12-4-3-5-14-10-12/h11-12,14H,1-10H2
• InChIKey: UMNRKRKIAJJVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine
• IUPAC Traditional name: 3-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,3-triazol-4-yl}piperidine
• Synonyms: 3-{1-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1H-1,2,3-triazol-4-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4812324
• LogD (pH = 7.4): -2.4960968
• Log P: -0.2903501
• Molar Refractivity: 91.7436 cm^3
• Polarizability: 31.875555 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.3
• LOG S: -2.04
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4