2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 526275
• Molecular Formular: C26H29N3O2S
• Molecular Mass: 447.59236
• Monoisotopic Mass: 447.19804818
• SMILES: c1(nc(sc1)C)C(=O)NCCCOc1ccc(CN2CC=C(CC2)c2ccccc2)cc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCCCOc1ccc(cc1)CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C26H29N3O2S/c1-20-28-25(19-32-20)26(30)27-14-5-17-31-24-10-8-21(9-11-24)18-29-15-12-23(13-16-29)22-6-3-2-4-7-22/h2-4,6-12,19H,5,13-18H2,1H3,(H,27,30)
• InChIKey: UYSIDKPTEXMQNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(3-{4-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-methyl-N-(3-{4-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)methyl]phenoxy}propyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.647367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2535051
• LogD (pH = 7.4): 3.0212452
• Log P: 4.0209265
• Molar Refractivity: 130.7521 cm^3
• Polarizability: 49.77353 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.51
• LOG S: -6.35
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9