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

• ChemBase ID: 628951
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: N1(C(CN(C(=O)CN2C(=O)CCCC2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)CN1CCCCC1=O
• InChI: InChI=1S/C22H32FN3O2/c1-17(2)20-15-25(22(28)16-26-11-4-3-6-21(26)27)13-5-12-24(20)14-18-7-9-19(23)10-8-18/h7-10,17,20H,3-6,11-16H2,1-2H3
• InChIKey: AWXLUPJQXPFFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-oxoethyl)piperidin-2-one
• IUPAC Traditional name: 1-(2-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-oxoethyl)piperidin-2-one
• Synonyms: 1-{2-[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]-2-oxoethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.463097
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36984074
• LogD (pH = 7.4): 1.4041842
• Log P: 2.285353
• Molar Refractivity: 108.6147 cm^3
• Polarizability: 41.937492 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.6
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5