N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 435663
• Molecular Formular: C19H21ClN4OS
• Molecular Mass: 388.91424
• Monoisotopic Mass: 388.11245999
• SMILES: n12c(C(=O)NC3CN(Cc4ccc(Cl)cc4)CCC3)csc1nc(c2)C
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1csc2n1cc(n2)C
• InChI: InChI=1S/C19H21ClN4OS/c1-13-9-24-17(12-26-19(24)21-13)18(25)22-16-3-2-8-23(11-16)10-14-4-6-15(20)7-5-14/h4-7,9,12,16H,2-3,8,10-11H2,1H3,(H,22,25)
• InChIKey: CANRTJMCLPHXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-6-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.176268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2426479
• LogD (pH = 7.4): 2.595198
• Log P: 2.7316651
• Molar Refractivity: 116.6042 cm^3
• Polarizability: 39.90715 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.01
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 4