N-[(2-fluorophenyl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide

• ChemBase ID: 422357
• Molecular Formular: C22H27FN4OS
• Molecular Mass: 414.5393832
• Monoisotopic Mass: 414.18896072
• SMILES: c12n(c(c(n1)C)CN1CC(CCC(=O)NCc3c(F)cccc3)CCC1)ccs2
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H27FN4OS/c1-16-20(27-11-12-29-22(27)25-16)15-26-10-4-5-17(14-26)8-9-21(28)24-13-18-6-2-3-7-19(18)23/h2-3,6-7,11-12,17H,4-5,8-10,13-15H2,1H3,(H,24,28)
• InChIKey: FZXUDWMLIJHVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.835557
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.35456517
• LogD (pH = 7.4): 2.1241555
• Log P: 2.8541617
• Molar Refractivity: 125.553 cm^3
• Polarizability: 43.41666 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.36
• LOG S: -4.89
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 7