3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}pyridin-2-ol

• ChemBase ID: 388974
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)c1c(nccc1)O
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cccnc1O)C
• InChI: InChI=1S/C21H26FN3O2/c1-15(2)19-14-25(21(27)18-5-3-10-23-20(18)26)12-4-11-24(19)13-16-6-8-17(22)9-7-16/h3,5-10,15,19H,4,11-14H2,1-2H3,(H,23,26)
• InChIKey: NJCSPSFZIRFZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}pyridin-2-ol
• IUPAC Traditional name: 3-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}pyridin-2-ol
• Synonyms: 3-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}pyridin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.020194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6881075
• LogD (pH = 7.4): 3.4396658
• Log P: 4.0727825
• Molar Refractivity: 104.2262 cm^3
• Polarizability: 39.49761 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.48
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4