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

• ChemBase ID: 495781
• Molecular Formular: C19H22FN3O
• Molecular Mass: 327.3958832
• Monoisotopic Mass: 327.17469056
• SMILES: N1(C(=O)CCc2ccncc2)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C19H22FN3O/c20-17-3-5-18(6-4-17)22-12-1-13-23(15-14-22)19(24)7-2-16-8-10-21-11-9-16/h3-6,8-11H,1-2,7,12-15H2
• InChIKey: OOALFSNRRICRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2788954
• LogD (pH = 7.4): 2.4171534
• Log P: 2.4192014
• Molar Refractivity: 93.0557 cm^3
• Polarizability: 35.02885 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.2
• LOG S: -2.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4