1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase ID: 860814
• Molecular Formular: C18H21FN2OS
• Molecular Mass: 332.4355432
• Monoisotopic Mass: 332.13586252
• SMILES: N1(C(=O)CCc2sccc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C18H21FN2OS/c19-15-4-6-16(7-5-15)20-10-2-11-21(13-12-20)18(22)9-8-17-3-1-14-23-17/h1,3-7,14H,2,8-13H2
• InChIKey: GVVXQEJXKUEXPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(thiophen-2-yl)propan-1-one
• Synonyms: 1-(4-fluorophenyl)-4-[3-(2-thienyl)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5260148
• LogD (pH = 7.4): 3.549448
• Log P: 3.549755
• Molar Refractivity: 92.2565 cm^3
• Polarizability: 34.594196 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.37
• LOG S: -4.5
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4