2-cyclopentyl-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 839687
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: C(=O)(N1CCN(Cc2cc(OC3CCN(C(=O)CC4CCCC4)CC3)ccc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)C(=O)c1ccco1)CC1CCCC1
• InChI: InChI=1S/C28H37N3O4/c32-27(20-22-5-1-2-6-22)30-12-10-24(11-13-30)35-25-8-3-7-23(19-25)21-29-14-16-31(17-15-29)28(33)26-9-4-18-34-26/h3-4,7-9,18-19,22,24H,1-2,5-6,10-17,20-21H2
• InChIKey: CKPMXCWRMJCKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-cyclopentyl-1-[4-(3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]ethanone
• Synonyms: 1-(3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)-4-(2-furoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0564456
• LogD (pH = 7.4): 2.8284814
• Log P: 2.8566418
• Molar Refractivity: 135.3452 cm^3
• Polarizability: 52.160595 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -4.24
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7