1-[(4-fluorophenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 313614
• Molecular Formular: C22H33FN4
• Molecular Mass: 372.5226232
• Monoisotopic Mass: 372.2689253
• SMILES: N1(C(CN(CCCn2c(ncc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)CCCn1ccnc1C
• InChI: InChI=1S/C22H33FN4/c1-18(2)22-17-25(11-4-13-26-15-10-24-19(26)3)12-5-14-27(22)16-20-6-8-21(23)9-7-20/h6-10,15,18,22H,4-5,11-14,16-17H2,1-3H3
• InChIKey: YOZZITXHJIIVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[3-(2-methylimidazol-1-yl)propyl]-1,4-diazepane
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4875358
• LogD (pH = 7.4): 0.46431997
• Log P: 3.3584454
• Molar Refractivity: 110.3936 cm^3
• Polarizability: 42.49246 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.27
• LOG S: -3.7
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 7