1-benzyl-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol

• ChemBase ID: 436248
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: N1(C(=O)c2[nH]ccc2)CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c21-15-12-19(11-14-5-2-1-3-6-14)9-10-20(13-15)17(22)16-7-4-8-18-16/h1-8,15,18,21H,9-13H2
• InChIKey: AOIKIPWYNMHAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-(1H-pyrrol-2-ylcarbonyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.82695234
• Log P: 1.2123812
• Molar Refractivity: 86.1913 cm^3
• Polarizability: 32.930325 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.682708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8315122

供应商提供(Chembridge)

• Log P: -0.55
• LOG S: -2.22
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2