1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 547651
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H22FN3O2/c1-14-12-16(6-7-21-14)22-8-3-9-23(11-10-22)19(24)15-4-5-18(25-2)17(20)13-15/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: NTDGPSFAHASMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-(3-fluoro-4-methoxybenzoyl)-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5202295
• LogD (pH = 7.4): 0.7151772
• Log P: 1.9681662
• Molar Refractivity: 95.458 cm^3
• Polarizability: 35.432755 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.66
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3