1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 772131
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1(C2CN(Cc3ccc(cc3)CC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O/c1-3-21-6-8-22(9-7-21)19-26-14-4-5-24(20-26)28-17-15-27(16-18-28)23-10-12-25(29-2)13-11-23/h6-13,24H,3-5,14-20H2,1-2H3
• InChIKey: IUGXVXFQTKEWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-{1-[(4-ethylphenyl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-[1-(4-ethylbenzyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4554847
• LogD (pH = 7.4): 3.0695636
• Log P: 4.9374104
• Molar Refractivity: 122.485 cm^3
• Polarizability: 47.24211 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.96
• LOG S: -3.66
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4