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

• ChemBase ID: 638205
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3cc(c(cc3)OCC)CO)CCC2)CC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H37N3O2/c1-3-31-26-11-10-22(17-23(26)20-30)18-27-12-6-8-24(19-27)28-13-15-29(16-14-28)25-9-5-4-7-21(25)2/h4-5,7,9-11,17,24,30H,3,6,8,12-16,18-20H2,1-2H3
• InChIKey: CCRXXXKIODCOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8343112
• LogD (pH = 7.4): 2.5967805
• Log P: 4.0822997
• Molar Refractivity: 129.4485 cm^3
• Polarizability: 49.672646 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: 3.82
• LOG S: -3.86
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5