1-cyclopropanecarbonyl-4-[3-(pyridin-3-yl)propyl]-1,4-diazepan-6-ol

• ChemBase ID: 472069
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1(C(=O)C2CC2)CC(CN(CC1)CCCc1cnccc1)O
• Canonical SMILES: OC1CN(CCCc2cccnc2)CCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C17H25N3O2/c21-16-12-19(8-2-4-14-3-1-7-18-11-14)9-10-20(13-16)17(22)15-5-6-15/h1,3,7,11,15-16,21H,2,4-6,8-10,12-13H2
• InChIKey: ISMMLDLCSYPSCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-4-[3-(pyridin-3-yl)propyl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-cyclopropanecarbonyl-4-[3-(pyridin-3-yl)propyl]-1,4-diazepan-6-ol
• Synonyms: 1-(cyclopropylcarbonyl)-4-(3-pyridin-3-ylpropyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.497292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8012593
• LogD (pH = 7.4): 0.07384526
• Log P: 0.6536752
• Molar Refractivity: 85.4828 cm^3
• Polarizability: 33.34939 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -0.46
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5