1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase ID: 413727
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: N1(C(CN(C(=O)CCc2nccnc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C22H29FN4O/c1-17(2)21-16-27(22(28)9-8-20-14-24-10-11-25-20)13-3-12-26(21)15-18-4-6-19(23)7-5-18/h4-7,10-11,14,17,21H,3,8-9,12-13,15-16H2,1-2H3
• InChIKey: ZRZYJAVZWLOPBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(pyrazin-2-yl)propan-1-one
• Synonyms: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(2-pyrazinyl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46503556
• LogD (pH = 7.4): 1.3085153
• Log P: 2.212868
• Molar Refractivity: 108.0035 cm^3
• Polarizability: 41.881813 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -4.26
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6