1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol

• ChemBase ID: 448947
• Molecular Formular: C19H22F3N3O
• Molecular Mass: 365.3926896
• Monoisotopic Mass: 365.171497
• SMILES: c1(N2CC(CN(Cc3ccccc3)CC2)O)nc(cc(C(F)(F)F)c1)C
• Canonical SMILES: OC1CN(CCN(C1)c1nc(C)cc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H22F3N3O/c1-14-9-16(19(20,21)22)10-18(23-14)25-8-7-24(12-17(26)13-25)11-15-5-3-2-4-6-15/h2-6,9-10,17,26H,7-8,11-13H2,1H3
• InChIKey: MEUDHHLHCMALLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-6-ol
• Synonyms: 1-benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28850564
• LogD (pH = 7.4): 2.405505
• Log P: 3.4085512
• Molar Refractivity: 95.8336 cm^3
• Polarizability: 35.39588 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -3.72
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4