2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase ID: 463739
• Molecular Formular: C22H27N5O2S
• Molecular Mass: 425.54708
• Monoisotopic Mass: 425.18854613
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)OCc1ncccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)OCc1ccccn1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H27N5O2S/c28-21(26-9-3-4-10-26)20-19(27-13-14-30-22(27)24-20)15-25-11-6-18(7-12-25)29-16-17-5-1-2-8-23-17/h1-2,5,8,13-14,18H,3-4,6-7,9-12,15-16H2
• InChIKey: ZUKFEJPXNDQENK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 2-{[(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• Synonyms: 5-{[4-(2-pyridinylmethoxy)-1-piperidinyl]methyl}-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.37948263
• LogD (pH = 7.4): 1.094889
• Log P: 1.2937475
• Molar Refractivity: 128.3824 cm^3
• Polarizability: 44.543613 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.53
• LOG S: -3.6
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 6