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

• ChemBase ID: 641821
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)c1ncccc1O
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C21H26FN3O2/c1-15(2)18-14-25(21(27)20-19(26)5-3-10-23-20)12-4-11-24(18)13-16-6-8-17(22)9-7-16/h3,5-10,15,18,26H,4,11-14H2,1-2H3
• InChIKey: FODKKWHJIZIVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2950315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.639582
• LogD (pH = 7.4): 3.1277065
• Log P: 3.146051
• Molar Refractivity: 103.5407 cm^3
• Polarizability: 39.499718 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: 3.4
• LOG S: -4.81
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4