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

• ChemBase ID: 447335
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: N1(C(CN(C(=O)CCc2cnccc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C23H30FN3O/c1-18(2)22-17-27(23(28)11-8-19-5-3-12-25-15-19)14-4-13-26(22)16-20-6-9-21(24)10-7-20/h3,5-7,9-10,12,15,18,22H,4,8,11,13-14,16-17H2,1-2H3
• InChIKey: LFANDJFNPXWMQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7868138
• LogD (pH = 7.4): 2.6509497
• Log P: 3.5566244
• Molar Refractivity: 110.5842 cm^3
• Polarizability: 42.773182 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -3.81
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6