N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase ID: 549510
• Molecular Formular: C19H21F2N3O2
• Molecular Mass: 361.3857464
• Monoisotopic Mass: 361.16018337
• SMILES: c1(c(cc(cc1F)CNC(=O)C(N1CCCC1)c1cnccc1)F)OC
• Canonical SMILES: COc1c(F)cc(cc1F)CNC(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C19H21F2N3O2/c1-26-18-15(20)9-13(10-16(18)21)11-23-19(25)17(24-7-2-3-8-24)14-5-4-6-22-12-14/h4-6,9-10,12,17H,2-3,7-8,11H2,1H3,(H,23,25)
• InChIKey: XXAFPDOWSPGHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC Traditional name: N-[(3,5-difluoro-4-methoxyphenyl)methyl]-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• Synonyms: N-(3,5-difluoro-4-methoxybenzyl)-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.556396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42693555
• LogD (pH = 7.4): 1.8748814
• Log P: 2.0616465
• Molar Refractivity: 94.0422 cm^3
• Polarizability: 35.807396 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6