2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 672457
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3c(O)cccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C23H31N3O2/c1-28-23-11-5-3-9-21(23)26-15-13-25(14-16-26)20-8-6-12-24(18-20)17-19-7-2-4-10-22(19)27/h2-5,7,9-11,20,27H,6,8,12-18H2,1H3
• InChIKey: MBRBBFFMDCWBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)phenol
• Synonyms: 2-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.31993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2250799
• LogD (pH = 7.4): 1.6360931
• Log P: 2.4838698
• Molar Refractivity: 114.8237 cm^3
• Polarizability: 44.208652 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.07
• LOG S: -3.02
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 4