4-phenyl-N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]butanamide

• ChemBase ID: 361755
• Molecular Formular: C27H34N4OS
• Molecular Mass: 462.65006
• Monoisotopic Mass: 462.24533273
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NC(Cc2scnc2)C)CC1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1cccc(c1)NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C27H34N4OS/c1-21(17-26-19-28-20-33-26)29-23-13-15-31(16-14-23)25-11-6-10-24(18-25)30-27(32)12-5-9-22-7-3-2-4-8-22/h2-4,6-8,10-11,18-21,23,29H,5,9,12-17H2,1H3,(H,30,32)
• InChIKey: IWZBOTLFLSWLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]butanamide
• IUPAC Traditional name: 4-phenyl-N-[3-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]butanamide
• Synonyms: N-[3-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.105571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7001039
• LogD (pH = 7.4): 2.5799744
• Log P: 4.907177
• Molar Refractivity: 138.3192 cm^3
• Polarizability: 52.448223 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.9
• LOG S: -6.42
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 10