4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}phenol

• ChemBase ID: 579928
• Molecular Formular: C21H28N2O
• Molecular Mass: 324.45982
• Monoisotopic Mass: 324.22016353
• SMILES: N1(Cc2ccc(cc2)O)CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CN1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N2O/c24-21-11-9-20(10-12-21)18-23-15-5-14-22(16-17-23)13-4-8-19-6-2-1-3-7-19/h1-3,6-7,9-12,24H,4-5,8,13-18H2
• InChIKey: JWVZAGLXWLXPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}phenol
• IUPAC Traditional name: 4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}phenol
• Synonyms: 4-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.219931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38811353
• LogD (pH = 7.4): 1.7558951
• Log P: 3.2005026
• Molar Refractivity: 101.4657 cm^3
• Polarizability: 39.4051 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -2.92
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6