N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 668248
• Molecular Formular: C23H27N5O2S
• Molecular Mass: 437.55778
• Monoisotopic Mass: 437.18854613
• SMILES: c1(C(=O)NCCCOc2ccc(CN3CCN(c4ncccc4)CC3)cc2)scnc1
• Canonical SMILES: O=C(c1scnc1)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H27N5O2S/c29-23(21-16-24-18-31-21)26-10-3-15-30-20-7-5-19(6-8-20)17-27-11-13-28(14-12-27)22-4-1-2-9-25-22/h1-2,4-9,16,18H,3,10-15,17H2,(H,26,29)
• InChIKey: FAJIHWNJFXHYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629795
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.50408727
• LogD (pH = 7.4): 2.2733078
• Log P: 2.5992253
• Molar Refractivity: 123.6911 cm^3
• Polarizability: 46.595543 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.96
• LOG S: -5.14
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 9