3-(2H-1,3-benzodioxol-5-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 522351
• Molecular Formular: C25H30FN3O3
• Molecular Mass: 439.5224032
• Monoisotopic Mass: 439.22712006
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30FN3O3/c26-20-5-7-21(8-6-20)27-12-14-28(15-13-27)22-2-1-11-29(17-22)25(30)10-4-19-3-9-23-24(16-19)32-18-31-23/h3,5-9,16,22H,1-2,4,10-15,17-18H2
• InChIKey: WHPOYCZVXPMBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-{1-[3-(1,3-benzodioxol-5-yl)propanoyl]-3-piperidinyl}-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5884901
• LogD (pH = 7.4): 3.2661097
• Log P: 3.6843565
• Molar Refractivity: 121.3444 cm^3
• Polarizability: 46.56716 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -3.66
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 5