2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase ID: 502317
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(C(C(=O)NCCCc2ccncc2)N(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCc1ccncc1)N(C)C
• InChI: InChI=1S/C19H25N3O/c1-15-6-4-8-17(14-15)18(22(2)3)19(23)21-11-5-7-16-9-12-20-13-10-16/h4,6,8-10,12-14,18H,5,7,11H2,1-3H3,(H,21,23)
• InChIKey: ONLABVSDKUEOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(4-pyridinyl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.470886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80142885
• LogD (pH = 7.4): 2.4914162
• Log P: 2.7747676
• Molar Refractivity: 94.0024 cm^3
• Polarizability: 36.427124 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -2.38
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7