1-(4-fluorophenyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]-1,4-diazepane

• ChemBase ID: 328312
• Molecular Formular: C20H30FN3O
• Molecular Mass: 347.4701032
• Monoisotopic Mass: 347.23729082
• SMILES: C(=O)(N1CCN(c2ccc(cc2)F)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H30FN3O/c1-16(2)22-12-8-17(9-13-22)20(25)24-11-3-10-23(14-15-24)19-6-4-18(21)5-7-19/h4-7,16-17H,3,8-15H2,1-2H3
• InChIKey: SFUBEUZMLIAAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[1-(propan-2-yl)piperidine-4-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-(1-isopropylpiperidine-4-carbonyl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-4-[(1-isopropyl-4-piperidinyl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74106145
• LogD (pH = 7.4): 0.6912824
• Log P: 2.617974
• Molar Refractivity: 100.7834 cm^3
• Polarizability: 38.17927 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -4.24
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3