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

• ChemBase ID: 319343
• Molecular Formular: C28H34N4O
• Molecular Mass: 442.59576
• Monoisotopic Mass: 442.27326173
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(Cc3cnccc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cccnc1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C28H34N4O/c1-20-6-11-27(21(2)17-20)28(33)31-24-7-9-26(10-8-24)32-15-12-25(13-16-32)30-22(3)18-23-5-4-14-29-19-23/h4-11,14,17,19,22,25,30H,12-13,15-16,18H2,1-3H3,(H,31,33)
• InChIKey: YLLLFFVHVUYPCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8229434
• LogD (pH = 7.4): 2.4816997
• Log P: 5.0558124
• Molar Refractivity: 137.8884 cm^3
• Polarizability: 51.785538 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: 3.73
• LOG S: -6.21
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7