1-phenyl-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 328844
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: N1(CCN(Cc2ccncc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H21N3/c1-2-5-17(6-3-1)20-12-4-11-19(13-14-20)15-16-7-9-18-10-8-16/h1-3,5-10H,4,11-15H2
• InChIKey: OEBFUDMPBQORDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4948793
• LogD (pH = 7.4): 1.2271081
• Log P: 2.4951696
• Molar Refractivity: 83.8578 cm^3
• Polarizability: 32.04863 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: 2.09
• LOG S: -0.63
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3