1-[(4-fluorophenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 499283
• Molecular Formular: C23H28FN3O
• Molecular Mass: 381.4863232
• Monoisotopic Mass: 381.22164075
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c(N2CCCC2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C23H28FN3O/c24-20-10-8-19(9-11-20)18-25-12-5-15-27(17-16-25)23(28)21-6-1-2-7-22(21)26-13-3-4-14-26/h1-2,6-11H,3-5,12-18H2
• InChIKey: VFPHTWJTIVKGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-[2-(pyrrolidin-1-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-4-[2-(1-pyrrolidinyl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.824827
• LogD (pH = 7.4): 3.3336875
• Log P: 3.559334
• Molar Refractivity: 112.6439 cm^3
• Polarizability: 42.024582 Å^3
• Polar Surface Area: 26.79 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: 2.27
• LOG S: -3.92
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4