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

• ChemBase ID: 700995
• Molecular Formular: C21H26N4O2S2
• Molecular Mass: 430.58674
• Monoisotopic Mass: 430.14971809
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(C(c2sccc2)O)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)C(c1cccs1)O)ccs2)N1CCCC1
• InChI: InChI=1S/C21H26N4O2S2/c26-19(17-4-3-12-28-17)15-5-9-23(10-6-15)14-16-18(20(27)24-7-1-2-8-24)22-21-25(16)11-13-29-21/h3-4,11-13,15,19,26H,1-2,5-10,14H2
• InChIKey: YIYOEGDHTJADSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -4.38
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.7241935
• LogD (pH = 7.4): 2.0784976
• Log P: 2.2200708
• Molar Refractivity: 127.6884 cm^3
• Polarizability: 44.04773 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.816769
• H Acceptors: 4