1-(2,5-dimethoxybenzenesulfonyl)-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase ID: 823496
• Molecular Formular: C22H28N4O4S
• Molecular Mass: 444.54712
• Monoisotopic Mass: 444.1831264
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(n2c(nc3c2nccc3)CCC)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)S(=O)(=O)c1cc(OC)ccc1OC)nccc2
• InChI: InChI=1S/C22H28N4O4S/c1-4-6-21-24-18-7-5-12-23-22(18)26(21)16-10-13-25(14-11-16)31(27,28)20-15-17(29-2)8-9-19(20)30-3/h5,7-9,12,15-16H,4,6,10-11,13-14H2,1-3H3
• InChIKey: KELICMDZYWPRMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxybenzenesulfonyl)-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-(2,5-dimethoxybenzenesulfonyl)-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(2,5-dimethoxyphenyl)sulfonyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4480662
• LogD (pH = 7.4): 2.4490492
• Log P: 2.4490619
• Molar Refractivity: 117.7282 cm^3
• Polarizability: 46.932987 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.74
• LOG S: -4.2
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 2