1-(2-{1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 518012
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: C(=O)(N1CCC(CCN2C(=O)CCC2)CC1)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)CCN1CCCC1=O)c1cccc(c1)F)C
• InChI: InChI=1S/C21H30FN3O2/c1-23(2)20(17-5-3-6-18(22)15-17)21(27)25-13-9-16(10-14-25)8-12-24-11-4-7-19(24)26/h3,5-6,15-16,20H,4,7-14H2,1-2H3
• InChIKey: BJBVEUJMKKXISW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[2-(dimethylamino)-2-(3-fluorophenyl)acetyl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-(2-{1-[(dimethylamino)(3-fluorophenyl)acetyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23079512
• LogD (pH = 7.4): 1.562817
• Log P: 1.6956128
• Molar Refractivity: 104.3762 cm^3
• Polarizability: 40.098106 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.78
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6