1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one

• ChemBase ID: 592610
• Molecular Formular: C24H35FN4O2
• Molecular Mass: 430.5587032
• Monoisotopic Mass: 430.2744046
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C24H35FN4O2/c25-20-8-10-21(11-9-20)26-15-17-27(18-16-26)22-5-3-14-29(19-22)24(31)7-4-13-28-12-2-1-6-23(28)30/h8-11,22H,1-7,12-19H2
• InChIKey: ORKSFHVHOBXMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• IUPAC Traditional name: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)piperidin-2-one
• Synonyms: 1-(4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutyl)-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0019863541
• LogD (pH = 7.4): 1.6796062
• Log P: 2.097853
• Molar Refractivity: 120.9055 cm^3
• Polarizability: 46.042664 Å^3
• Polar Surface Area: 47.1 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: 2.1
• LOG S: -2.59
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6