1-{1-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol

• ChemBase ID: 864560
• Molecular Formular: C13H23N5O3S
• Molecular Mass: 329.41842
• Monoisotopic Mass: 329.15216062
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)C(O)C)CC1)N1CCCC1
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)S(=O)(=O)N1CCCC1)O
• InChI: InChI=1S/C13H23N5O3S/c1-11(19)13-10-18(15-14-13)12-4-8-17(9-5-12)22(20,21)16-6-2-3-7-16/h10-12,19H,2-9H2,1H3
• InChIKey: PQFCWOFWAAVLAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}ethan-1-ol
• IUPAC Traditional name: 1-{1-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}ethanol
• Synonyms: 1-{1-[1-(1-pyrrolidinylsulfonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81668
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9510508
• LogD (pH = 7.4): -0.9510493
• Log P: -0.95104915
• Molar Refractivity: 93.5384 cm^3
• Polarizability: 32.610374 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.78
• LOG S: -1.39
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 2