N-[(2-fluorophenyl)methyl]-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide

• ChemBase ID: 584409
• Molecular Formular: C22H30FN3OS
• Molecular Mass: 403.5565032
• Monoisotopic Mass: 403.20936182
• SMILES: n1c(csc1CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1)C(C)C
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C22H30FN3OS/c1-16(2)20-15-28-22(25-20)14-26-11-5-6-17(13-26)9-10-21(27)24-12-18-7-3-4-8-19(18)23/h3-4,7-8,15-17H,5-6,9-14H2,1-2H3,(H,24,27)
• InChIKey: LVOODWXRZHHATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorobenzyl)-3-{1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.63727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.057276
• LogD (pH = 7.4): 3.7112527
• Log P: 4.0896373
• Molar Refractivity: 111.9579 cm^3
• Polarizability: 43.215084 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -4.81
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7