4-[(1E)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol

• ChemBase ID: 645345
• Molecular Formular: C25H32ClN3O2
• Molecular Mass: 441.99348
• Monoisotopic Mass: 441.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(C/C=C/c3cc(c(cc3)O)OC)CCC2)CC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)N2CCN(CC2)c2cccc(c2)Cl)ccc1O
• InChI: InChI=1S/C25H32ClN3O2/c1-31-25-17-20(9-10-24(25)30)5-3-11-27-12-4-8-23(19-27)29-15-13-28(14-16-29)22-7-2-6-21(26)18-22/h2-3,5-7,9-10,17-18,23,30H,4,8,11-16,19H2,1H3/b5-3+
• InChIKey: YJMMIKOUOSGIHT-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-3-{3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}prop-1-en-1-yl]-2-methoxyphenol
• Synonyms: 4-((1E)-3-{3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}-1-propen-1-yl)-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.024429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.650467
• LogD (pH = 7.4): 3.424626
• Log P: 4.614814
• Molar Refractivity: 129.9471 cm^3
• Polarizability: 49.576572 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.84
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5