2-(azocan-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 694919
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)CN1CCCCCCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C20H32N4O/c1-18-16-19(8-9-21-18)23-12-7-13-24(15-14-23)20(25)17-22-10-5-3-2-4-6-11-22/h8-9,16H,2-7,10-15,17H2,1H3
• InChIKey: CNKJEKDXBFKLCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azocan-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(azocan-1-yl)-1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-{2-[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}azocane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.5851133
• LogD (pH = 7.4): -0.6437197
• Log P: 1.759963
• Molar Refractivity: 102.8809 cm^3
• Polarizability: 39.390366 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -4.47
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 3