1-[(4-fluorophenyl)methyl]-4-(4-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 691042
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: C(=O)(N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C)c1c(ccnc1)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1cnccc1C)C
• InChI: InChI=1S/C22H28FN3O/c1-16(2)21-15-26(22(27)20-13-24-10-9-17(20)3)12-4-11-25(21)14-18-5-7-19(23)8-6-18/h5-10,13,16,21H,4,11-12,14-15H2,1-3H3
• InChIKey: YIKFDEMZLXNATL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(4-methylpyridine-3-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-(4-methylpyridine-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[(4-methylpyridin-3-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1444606
• LogD (pH = 7.4): 2.9363317
• Log P: 3.6453118
• Molar Refractivity: 106.973 cm^3
• Polarizability: 40.639206 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -4.4
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4