N-(4-{4-[(butan-2-yl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide

• ChemBase ID: 394784
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC(CC)C)CC2)cc1
• Canonical SMILES: CCC(NC1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C24H33N3O/c1-5-19(4)25-21-12-14-27(15-13-21)22-9-7-20(8-10-22)26-24(28)23-11-6-17(2)16-18(23)3/h6-11,16,19,21,25H,5,12-15H2,1-4H3,(H,26,28)
• InChIKey: MIKOKCDDOWQULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{4-[(butan-2-yl)amino]piperidin-1-yl}phenyl)-2,4-dimethylbenzamide
• IUPAC Traditional name: 2,4-dimethyl-N-{4-[4-(sec-butylamino)piperidin-1-yl]phenyl}benzamide
• Synonyms: N-{4-[4-(sec-butylamino)-1-piperidinyl]phenyl}-2,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8980048
• LogD (pH = 7.4): 2.198964
• Log P: 5.139681
• Molar Refractivity: 119.9503 cm^3
• Polarizability: 45.008606 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.19
• LOG S: -5.44
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5