(2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol

• ChemBase ID: 791363
• Molecular Formular: C25H35N3O2
• Molecular Mass: 409.5643
• Monoisotopic Mass: 409.27292738
• SMILES: N1(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O2/c1-2-30-25-11-10-21(17-22(25)20-29)18-26-12-6-9-24(19-26)28-15-13-27(14-16-28)23-7-4-3-5-8-23/h3-5,7-8,10-11,17,24,29H,2,6,9,12-16,18-20H2,1H3
• InChIKey: NSNGXEOAIWSEHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (2-ethoxy-5-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}phenyl)methanol
• Synonyms: (2-ethoxy-5-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30573207
• LogD (pH = 7.4): 2.0621128
• Log P: 3.5688784
• Molar Refractivity: 124.4073 cm^3
• Polarizability: 47.90661 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -3.62
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5