3-{[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase ID: 407556
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CCC)CC1)c1cnccc1
• Canonical SMILES: CCCc1nnn(c1)C1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C15H21N5O2S/c1-2-4-13-12-20(18-17-13)14-6-9-19(10-7-14)23(21,22)15-5-3-8-16-11-15/h3,5,8,11-12,14H,2,4,6-7,9-10H2,1H3
• InChIKey: POJBUSRBTSEYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-propyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC Traditional name: 3-[4-(4-propyl-1,2,3-triazol-1-yl)piperidin-1-ylsulfonyl]pyridine
• Synonyms: 3-{[4-(4-propyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]sulfonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9422782
• LogD (pH = 7.4): 0.9422974
• Log P: 0.94229764
• Molar Refractivity: 98.4532 cm^3
• Polarizability: 34.201023 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.66
• LOG S: -2.21
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4