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

• ChemBase ID: 485792
• Molecular Formular: C24H31N3O2
• Molecular Mass: 393.52184
• Monoisotopic Mass: 393.24162725
• SMILES: C(=O)(c1c(cc(cc1)C)C)Nc1ccc(N2CCC(NC3CCOC3)CC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC1COCC1
• InChI: InChI=1S/C24H31N3O2/c1-17-3-8-23(18(2)15-17)24(28)26-19-4-6-22(7-5-19)27-12-9-20(10-13-27)25-21-11-14-29-16-21/h3-8,15,20-21,25H,9-14,16H2,1-2H3,(H,26,28)
• InChIKey: JYQVUOGZMWZTFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-(4-{4-[(oxolan-3-yl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-{4-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl}benzamide
• Synonyms: 2,4-dimethyl-N-{4-[4-(tetrahydro-3-furanylamino)-1-piperidinyl]phenyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5377679
• LogD (pH = 7.4): 1.4396752
• Log P: 3.7450018
• Molar Refractivity: 119.869 cm^3
• Polarizability: 44.945763 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -5.03
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 5