6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one

• ChemBase ID: 711360
• Molecular Formular: C23H36FN3O2
• Molecular Mass: 405.5492432
• Monoisotopic Mass: 405.27915563
• SMILES: N1(C(=O)CN(C2CCN(CC2)C(C)C)CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H36FN3O2/c1-17(2)25-11-9-21(10-12-25)26-13-22(14-27(18(3)4)23(28)15-26)29-16-19-5-7-20(24)8-6-19/h5-8,17-18,21-22H,9-16H2,1-4H3
• InChIKey: OIJPHFDKKBJJRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-[1-(propan-2-yl)piperidin-4-yl]-1,4-diazepan-2-one
• IUPAC Traditional name: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-(1-isopropylpiperidin-4-yl)-1,4-diazepan-2-one
• Synonyms: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-(1-isopropyl-4-piperidinyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5112813
• LogD (pH = 7.4): 0.32679036
• Log P: 2.590576
• Molar Refractivity: 115.0479 cm^3
• Polarizability: 44.777985 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.36
• LOG S: -2.0
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4