3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 758421
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)Oc1cccc(c1)F)C
• InChI: InChI=1S/C21H30FN3O3/c1-15(2)14-25-11-8-23-21(27)19(25)13-20(26)24-9-6-17(7-10-24)28-18-5-3-4-16(22)12-18/h3-5,12,15,17,19H,6-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: IBPKLAIHLIQRFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(3-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• Synonyms: 3-{2-[4-(3-fluorophenoxy)-1-piperidinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.30641165
• LogD (pH = 7.4): 1.2530004
• Log P: 1.5199394
• Molar Refractivity: 104.9123 cm^3
• Polarizability: 40.803474 Å^3
• Polar Surface Area: 61.88 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: 2.98
• LOG S: -2.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5