1-(4-benzylpiperazin-1-yl)-3-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 359793
• Molecular Formular: C27H37N3O3
• Molecular Mass: 451.60098
• Monoisotopic Mass: 451.28349206
• SMILES: N1(C(=O)CCC2CN(Cc3cc(c(cc3)O)OC)CCC2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCCC(C1)CCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-33-26-18-24(9-11-25(26)31)21-29-13-5-8-23(20-29)10-12-27(32)30-16-14-28(15-17-30)19-22-6-3-2-4-7-22/h2-4,6-7,9,11,18,23,31H,5,8,10,12-17,19-21H2,1H3
• InChIKey: PTQDKTPHNVAYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-3-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-3-yl}propan-1-one
• Synonyms: 4-({3-[3-(4-benzyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}methyl)-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.968856
• LogD (pH = 7.4): 2.226814
• Log P: 3.2974365
• Molar Refractivity: 132.8041 cm^3
• Polarizability: 51.632954 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -3.05
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 7