2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide

• ChemBase ID: 864845
• Molecular Formular: C20H30FN3O
• Molecular Mass: 347.4701032
• Monoisotopic Mass: 347.23729082
• SMILES: N1(C2(CNC(=O)C(c3ccc(cc3)F)N(C)C)CCCC2)CCCC1
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCC1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C20H30FN3O/c1-23(2)18(16-7-9-17(21)10-8-16)19(25)22-15-20(11-3-4-12-20)24-13-5-6-14-24/h7-10,18H,3-6,11-15H2,1-2H3,(H,22,25)
• InChIKey: ISMGZSQONABNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(pyrrolidin-1-yl)cyclopentyl]methyl}acetamide
• Synonyms: 2-(dimethylamino)-2-(4-fluorophenyl)-N-{[1-(1-pyrrolidinyl)cyclopentyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.950219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7093251
• LogD (pH = 7.4): 0.7730679
• Log P: 2.8669302
• Molar Refractivity: 99.2288 cm^3
• Polarizability: 38.558464 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.32
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 6