1-{4-[(3-chloropyridin-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase ID: 695681
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: N1(C(=O)COC)CCN(Cc2c(Cl)cncc2)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1ccncc1Cl
• InChI: InChI=1S/C14H20ClN3O2/c1-20-11-14(19)18-6-2-5-17(7-8-18)10-12-3-4-16-9-13(12)15/h3-4,9H,2,5-8,10-11H2,1H3
• InChIKey: JIBGLUKZDODQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-chloropyridin-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{4-[(3-chloropyridin-4-yl)methyl]-1,4-diazepan-1-yl}-2-methoxyethanone
• Synonyms: 1-[(3-chloropyridin-4-yl)methyl]-4-(methoxyacetyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8314398
• LogD (pH = 7.4): 0.20258781
• Log P: 0.26086694
• Molar Refractivity: 78.8887 cm^3
• Polarizability: 30.613157 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -1.95
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4