2,4-dimethyl-N-[4-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 319764
• Molecular Formular: C27H33N3OS
• Molecular Mass: 447.63542
• Monoisotopic Mass: 447.23443369
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(Cc3cscc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C27H33N3OS/c1-19-4-9-26(20(2)16-19)27(31)29-23-5-7-25(8-6-23)30-13-10-24(11-14-30)28-21(3)17-22-12-15-32-18-22/h4-9,12,15-16,18,21,24,28H,10-11,13-14,17H2,1-3H3,(H,29,31)
• InChIKey: PLNYJDYFKZJGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8276646
• LogD (pH = 7.4): 3.5066853
• Log P: 6.053927
• Molar Refractivity: 137.1511 cm^3
• Polarizability: 51.30824 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.88
• LOG S: -6.72
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7