1-[(4-methanesulfonylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 570737
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(c1ccc(CN2CCN(Cc3ccncc3)CCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C19H25N3O2S/c1-25(23,24)19-5-3-17(4-6-19)15-21-11-2-12-22(14-13-21)16-18-7-9-20-10-8-18/h3-10H,2,11-16H2,1H3
• InChIKey: IAOIUTUCPXDLTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(4-methanesulfonylphenyl)methyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane
• Synonyms: 1-[4-(methylsulfonyl)benzyl]-4-(pyridin-4-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52127045
• LogD (pH = 7.4): 0.96309835
• Log P: 1.1688311
• Molar Refractivity: 101.9755 cm^3
• Polarizability: 40.208744 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.06
• LOG S: 0.44
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5