4-{4-[1-(methylamino)propyl]phenyl}benzamide

• ChemBase ID: 835049
• Molecular Formular: C17H20N2O
• Molecular Mass: 268.3535
• Monoisotopic Mass: 268.15756327
• SMILES: C(=O)(c1ccc(c2ccc(cc2)C(NC)CC)cc1)N
• Canonical SMILES: CCC(c1ccc(cc1)c1ccc(cc1)C(=O)N)NC
• InChI: InChI=1S/C17H20N2O/c1-3-16(19-2)14-8-4-12(5-9-14)13-6-10-15(11-7-13)17(18)20/h4-11,16,19H,3H2,1-2H3,(H2,18,20)
• InChIKey: CXEIKQRAZVDNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(methylamino)propyl]phenyl}benzamide
• IUPAC Traditional name: 4-{4-[1-(methylamino)propyl]phenyl}benzamide
• Synonyms: 4'-[1-(methylamino)propyl]biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.469082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24104579
• LogD (pH = 7.4): 0.57992595
• Log P: 2.9685578
• Molar Refractivity: 82.4634 cm^3
• Polarizability: 33.07488 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.57
• LOG S: -3.35
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5