1-(piperidine-1-sulfonyl)-4-(pyrimidin-4-yl)-1,4-diazepane

• ChemBase ID: 341682
• Molecular Formular: C14H23N5O2S
• Molecular Mass: 325.42972
• Monoisotopic Mass: 325.157246
• SMILES: S(=O)(=O)(N1CCN(c2ncncc2)CCC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1)N1CCCN(CC1)c1ccncn1
• InChI: InChI=1S/C14H23N5O2S/c20-22(21,18-8-2-1-3-9-18)19-10-4-7-17(11-12-19)14-5-6-15-13-16-14/h5-6,13H,1-4,7-12H2
• InChIKey: DVHSJVPYXAPHJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-1-sulfonyl)-4-(pyrimidin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(piperidine-1-sulfonyl)-4-(pyrimidin-4-yl)-1,4-diazepane
• Synonyms: 1-(piperidin-1-ylsulfonyl)-4-pyrimidin-4-yl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.03382169
• LogD (pH = 7.4): 0.21988454
• Log P: 0.22291318
• Molar Refractivity: 86.9622 cm^3
• Polarizability: 33.509716 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.77
• LOG S: -2.5
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1