3-phenyl-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase ID: 858220
• Molecular Formular: C30H32N4OS
• Molecular Mass: 496.66628
• Monoisotopic Mass: 496.22968266
• SMILES: c1(c(scn1)CNC1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2)CC1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C30H32N4OS/c35-29(16-11-23-7-3-1-4-8-23)33-26-12-14-27(15-13-26)34-19-17-25(18-20-34)31-21-28-30(32-22-36-28)24-9-5-2-6-10-24/h1-10,12-15,22,25,31H,11,16-21H2,(H,33,35)
• InChIKey: BRTZARBVABCIDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778091
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6648479
• LogD (pH = 7.4): 3.9729352
• Log P: 5.7904477
• Molar Refractivity: 149.1982 cm^3
• Polarizability: 57.995495 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.95
• LOG S: -7.52
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9