N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 344829
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N1(C(C(=O)NCCc2cc(OC)ccc2)c2cnccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C20H25N3O2/c1-25-18-8-4-6-16(14-18)9-11-22-20(24)19(23-12-2-3-13-23)17-7-5-10-21-15-17/h4-8,10,14-15,19H,2-3,9,11-13H2,1H3,(H,22,24)
• InChIKey: JETBUDAESDASNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-[2-(3-methoxyphenyl)ethyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.150784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25374475
• LogD (pH = 7.4): 1.8051717
• Log P: 2.0649037
• Molar Refractivity: 98.3644 cm^3
• Polarizability: 38.27559 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.18
• LOG S: -2.24
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7