1-(2-methylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase ID: 510406
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: N1(c2c(C)cccc2)CCN(Cc2ncccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H23N3/c1-16-7-2-3-9-18(16)21-12-6-11-20(13-14-21)15-17-8-4-5-10-19-17/h2-5,7-10H,6,11-15H2,1H3
• InChIKey: KURMHMMKVUGKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-(2-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8772697
• LogD (pH = 7.4): 2.591405
• Log P: 3.0900629
• Molar Refractivity: 88.3768 cm^3
• Polarizability: 33.815994 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -1.12
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3