4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 334441
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: C1(C(=O)N2CCN(c3ccc(cc3)F)CC2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1CC(=O)N(C1)Cc1ccncc1
• InChI: InChI=1S/C21H23FN4O2/c22-18-1-3-19(4-2-18)24-9-11-25(12-10-24)21(28)17-13-20(27)26(15-17)14-16-5-7-23-8-6-16/h1-8,17H,9-15H2
• InChIKey: OHVCOIBCMRIXJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1-(4-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9403261
• LogD (pH = 7.4): 1.0492392
• Log P: 1.0508707
• Molar Refractivity: 104.0768 cm^3
• Polarizability: 39.223618 Å^3
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.45
• LOG S: -1.07
• Polar Surface Area: 56.75 Å^2
• Rotatable Bonds: 4