1-(2-methoxyphenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine

• ChemBase ID: 781463
• Molecular Formular: C23H29N5O2S
• Molecular Mass: 439.57366
• Monoisotopic Mass: 439.20419619
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H29N5O2S/c1-17-21(28-14-15-31-23(28)24-17)22(29)27-9-5-6-18(16-27)25-10-12-26(13-11-25)19-7-3-4-8-20(19)30-2/h3-4,7-8,14-15,18H,5-6,9-13,16H2,1-2H3
• InChIKey: KCDHHAZAQYMVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• IUPAC Traditional name: 1-(2-methoxyphenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• Synonyms: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-6-methylimidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.502445
• LogD (pH = 7.4): 1.9939702
• Log P: 2.207392
• Molar Refractivity: 135.0953 cm^3
• Polarizability: 46.49015 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.21
• LOG S: -4.09
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 3