2,4-dimethyl-N-[4-(4-{[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 556674
• Molecular Formular: C30H32N4OS
• Molecular Mass: 496.66628
• Monoisotopic Mass: 496.22968266
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NCc3c(ncs3)c3ccccc3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C30H32N4OS/c1-21-8-13-27(22(2)18-21)30(35)33-25-9-11-26(12-10-25)34-16-14-24(15-17-34)31-19-28-29(32-20-36-28)23-6-4-3-5-7-23/h3-13,18,20,24,31H,14-17,19H2,1-2H3,(H,33,35)
• InChIKey: UNHLPGQBZBBQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943507
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2674334
• LogD (pH = 7.4): 4.5750504
• Log P: 6.3925567
• Molar Refractivity: 150.6282 cm^3
• Polarizability: 57.812157 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 5.0
• LOG S: -7.71
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7