3-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase ID: 859824
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2O/c24-21-7-3-4-17(14-21)16-22-10-12-23(13-11-22)20-9-8-18-5-1-2-6-19(18)15-20/h1-7,14,20,24H,8-13,15-16H2
• InChIKey: HUHWBFSOKITEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
• Synonyms: 3-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.523187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89679724
• LogD (pH = 7.4): 2.5501893
• Log P: 3.644789
• Molar Refractivity: 99.5801 cm^3
• Polarizability: 38.5825 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -2.32
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3