1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 384406
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: N1(Cc2ncccc2)CCN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N3S/c1-23-19-8-6-17(7-9-19)15-21-11-4-12-22(14-13-21)16-18-5-2-3-10-20-18/h2-3,5-10H,4,11-16H2,1H3
• InChIKey: ULNYKEQDQQXBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-[4-(methylthio)benzyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.18140678
• LogD (pH = 7.4): 1.9675876
• Log P: 3.0382116
• Molar Refractivity: 100.2086 cm^3
• Polarizability: 39.16756 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.14
• LOG S: -1.11
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5