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

• ChemBase ID: 543450
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(C2CN(Cc3cc(OCC)ccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C25H35N3O2/c1-3-30-25-8-4-6-21(18-25)19-26-13-5-7-23(20-26)28-16-14-27(15-17-28)22-9-11-24(29-2)12-10-22/h4,6,8-12,18,23H,3,5,7,13-17,19-20H2,1-2H3
• InChIKey: CLTXKJKPXQZDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85412127
• LogD (pH = 7.4): 2.5995648
• Log P: 4.178557
• Molar Refractivity: 124.0546 cm^3
• Polarizability: 47.96919 Å^3
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.38
• LOG S: -3.12
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 4