1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 429372
• Molecular Formular: C26H32FN3O4
• Molecular Mass: 469.5483832
• Monoisotopic Mass: 469.23768474
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1cccc(c1)F)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H32FN3O4/c1-19(31)29-14-12-28(13-15-29)18-20-6-7-24(33-2)25(16-20)34-23-8-10-30(11-9-23)26(32)21-4-3-5-22(27)17-21/h3-7,16-17,23H,8-15,18H2,1-2H3
• InChIKey: NFIXCTQZDNALON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3-{[1-(3-fluorobenzoyl)piperidin-4-yl]oxy}-4-methoxyphenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-acetyl-4-(3-{[1-(3-fluorobenzoyl)-4-piperidinyl]oxy}-4-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.996878
• LogD (pH = 7.4): 1.884855
• Log P: 1.9238908
• Molar Refractivity: 128.4576 cm^3
• Polarizability: 49.006313 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.82
• LOG S: -2.29
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 5