1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 721421
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: C1(C(=O)O)CN(Cc2ccc(OC3CCCC3)cc2)CCNC1
• Canonical SMILES: OC(=O)C1CNCCN(C1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C18H26N2O3/c21-18(22)15-11-19-9-10-20(13-15)12-14-5-7-17(8-6-14)23-16-3-1-2-4-16/h5-8,15-16,19H,1-4,9-13H2,(H,21,22)
• InChIKey: DQBQUROBNHDKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-{[4-(cyclopentyloxy)phenyl]methyl}-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[4-(cyclopentyloxy)benzyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6777763
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8117708
• LogD (pH = 7.4): -0.4293741
• Log P: -0.31310666
• Molar Refractivity: 89.0734 cm^3
• Polarizability: 35.204914 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.49
• LOG S: -5.72
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5