1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 552516
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCN(CC1)c1ccnc(c1)C)C
• InChI: InChI=1S/C19H22FN3O/c1-14-4-5-16(20)13-18(14)19(24)23-9-3-8-22(10-11-23)17-6-7-21-15(2)12-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: KYDHQRIZFJLJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(5-fluoro-2-methylbenzoyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1913222
• LogD (pH = 7.4): 1.3862698
• Log P: 2.6392589
• Molar Refractivity: 94.036 cm^3
• Polarizability: 34.66003 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.27
• LOG S: -3.53
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2