1-methanesulfonyl-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepane

• ChemBase ID: 337505
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2CN(c3ncccc3)CCC2)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)21-11-5-10-19(12-13-21)17(22)15-6-4-9-20(14-15)16-7-2-3-8-18-16/h2-3,7-8,15H,4-6,9-14H2,1H3
• InChIKey: AGHHNNYXIDHNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-methanesulfonyl-4-[1-(pyridin-2-yl)piperidine-3-carbonyl]-1,4-diazepane
• Synonyms: 1-(methylsulfonyl)-4-[(1-pyridin-2-ylpiperidin-3-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.9232065
• LogD (pH = 7.4): -0.087168604
• Log P: -0.04348513
• Molar Refractivity: 97.2744 cm^3
• Polarizability: 37.77476 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.66
• LOG S: -2.44
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 2