2-(pyridin-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 457292
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cc1cccnc1
• InChI: InChI=1S/C18H22N4O/c23-18(12-16-4-1-6-19-13-16)22-9-3-8-21(10-11-22)15-17-5-2-7-20-14-17/h1-2,4-7,13-14H,3,8-12,15H2
• InChIKey: OYEIZRMASDIQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-(3-pyridinylacetyl)-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5559381
• LogD (pH = 7.4): 0.12617742
• Log P: 0.4476112
• Molar Refractivity: 90.1955 cm^3
• Polarizability: 34.85884 Å^3
• Polar Surface Area: 49.33 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: 0.22
• LOG S: -1.66
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4