4-cyclopropanecarbonyl-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 607529
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: N1(C(=O)C2CC2)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)C1CC1)C
• InChI: InChI=1S/C19H27FN2O/c1-14(2)18-13-22(19(23)16-6-7-16)11-3-10-21(18)12-15-4-8-17(20)9-5-15/h4-5,8-9,14,16,18H,3,6-7,10-13H2,1-2H3
• InChIKey: JIPSMHZRRPZJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonyl-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 4-cyclopropanecarbonyl-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• Synonyms: 4-(cyclopropylcarbonyl)-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.656174
• LogD (pH = 7.4): 2.4301834
• Log P: 3.2751846
• Molar Refractivity: 90.8174 cm^3
• Polarizability: 35.191784 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -4.32
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4