1-(4-fluorophenyl)-4-[(3-{2-[1-(furan-2-carbonyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]piperazine

• ChemBase ID: 843990
• Molecular Formular: C30H36FN3O4
• Molecular Mass: 521.6229432
• Monoisotopic Mass: 521.26898487
• SMILES: C(=O)(N1C(CCOc2c(ccc(c2)CN2CCN(c3ccc(cc3)F)CC2)OC)CCCC1)c1occc1
• Canonical SMILES: COc1ccc(cc1OCCC1CCCCN1C(=O)c1ccco1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C30H36FN3O4/c1-36-27-12-7-23(22-32-15-17-33(18-16-32)25-10-8-24(31)9-11-25)21-29(27)38-20-13-26-5-2-3-14-34(26)30(35)28-6-4-19-37-28/h4,6-12,19,21,26H,2-3,5,13-18,20,22H2,1H3
• InChIKey: HVDIMWOQYSFOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[(3-{2-[1-(furan-2-carbonyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[(3-{2-[1-(furan-2-carbonyl)piperidin-2-yl]ethoxy}-4-methoxyphenyl)methyl]piperazine
• Synonyms: 1-(4-fluorophenyl)-4-(3-{2-[1-(2-furoyl)-2-piperidinyl]ethoxy}-4-methoxybenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8292372
• LogD (pH = 7.4): 4.364306
• Log P: 4.610295
• Molar Refractivity: 146.3214 cm^3
• Polarizability: 55.388805 Å^3
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.6
• LOG S: -5.7
• Polar Surface Area: 58.39 Å^2
• Rotatable Bonds: 8