3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase ID: 568953
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: N#Cc1cc(CN2CCN(Cc3ccncc3)CCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H22N4/c20-14-18-3-1-4-19(13-18)16-23-10-2-9-22(11-12-23)15-17-5-7-21-8-6-17/h1,3-8,13H,2,9-12,15-16H2
• InChIKey: ISCQANZXJWRYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile
• Synonyms: 3-{[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9239489
• LogD (pH = 7.4): 0.8278224
• Log P: 2.1846187
• Molar Refractivity: 93.6935 cm^3
• Polarizability: 36.095535 Å^3
• Polar Surface Area: 43.16 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: 1.1
• LOG S: -0.33
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 4