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

• ChemBase ID: 623574
• Molecular Formular: C18H27FN2O2
• Molecular Mass: 322.4175832
• Monoisotopic Mass: 322.20565633
• SMILES: N1(C(CN(C(=O)CCO)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: OCCC(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H27FN2O2/c1-14(2)17-13-21(18(23)8-11-22)10-3-9-20(17)12-15-4-6-16(19)7-5-15/h4-7,14,17,22H,3,8-13H2,1-2H3
• InChIKey: UMWHHTLNGAGJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.29
• LOG S: -3.51
• Polar Surface Area: 43.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.771117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76274556
• LogD (pH = 7.4): 1.0108008
• Log P: 1.9151531
• Molar Refractivity: 89.8198 cm^3
• Polarizability: 34.70863 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5