1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 701521
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: S(=O)(=O)(N1CCN(C(=O)CC(c2ncccc2)c2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCN(CC1)S(=O)(=O)C)CC(c1ccccn1)c1ccccc1
• InChI: InChI=1S/C20H25N3O3S/c1-27(25,26)23-13-7-12-22(14-15-23)20(24)16-18(17-8-3-2-4-9-17)19-10-5-6-11-21-19/h2-6,8-11,18H,7,12-16H2,1H3
• InChIKey: SSPZOLGABDMILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(4-methanesulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-(pyridin-2-yl)propan-1-one
• Synonyms: 1-(methylsulfonyl)-4-(3-phenyl-3-pyridin-2-ylpropanoyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.64201695
• LogD (pH = 7.4): 0.65781313
• Log P: 0.6580185
• Molar Refractivity: 104.4587 cm^3
• Polarizability: 41.39022 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -2.34
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 4