1-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine

• ChemBase ID: 668776
• Molecular Formular: C27H31N3O2
• Molecular Mass: 429.55394
• Monoisotopic Mass: 429.24162725
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C27H31N3O2/c1-21-6-2-3-8-25(21)29-17-15-28(16-18-29)24-7-4-14-30(20-24)27(31)23-12-10-22(11-13-23)26-9-5-19-32-26/h2-3,5-6,8-13,19,24H,4,7,14-18,20H2,1H3
• InChIKey: BYRWBRLMQWTWFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-4-(2-methylphenyl)piperazine
• Synonyms: 1-{1-[4-(2-furyl)benzoyl]-3-piperidinyl}-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6653361
• LogD (pH = 7.4): 4.3258524
• Log P: 4.7145805
• Molar Refractivity: 129.277 cm^3
• Polarizability: 50.15208 Å^3
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.29
• LOG S: -5.9
• Polar Surface Area: 39.93 Å^2
• Rotatable Bonds: 4