1-benzyl-4-(2-cyclohexylethyl)-1,4-diazepan-6-ol

• ChemBase ID: 550561
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N1(CC(CN(CCC2CCCCC2)CC1)O)Cc1ccccc1
• Canonical SMILES: OC1CN(CCC2CCCCC2)CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H32N2O/c23-20-16-21(12-11-18-7-3-1-4-8-18)13-14-22(17-20)15-19-9-5-2-6-10-19/h2,5-6,9-10,18,20,23H,1,3-4,7-8,11-17H2
• InChIKey: IVQAIVJVULSZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2-cyclohexylethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(2-cyclohexylethyl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(2-cyclohexylethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.029199641
• LogD (pH = 7.4): 1.4251022
• Log P: 3.6123254
• Molar Refractivity: 97.0363 cm^3
• Polarizability: 38.360104 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -3.92
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5