1-(1H-imidazol-4-ylmethyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane

• ChemBase ID: 681498
• Molecular Formular: C14H25N5O2S
• Molecular Mass: 327.4456
• Monoisotopic Mass: 327.17289607
• SMILES: S(=O)(=O)(N1CCN(Cc2nc[nH]c2)CCC1)N1CCCCC1
• Canonical SMILES: O=S(=O)(N1CCCCC1)N1CCCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C14H25N5O2S/c20-22(21,18-6-2-1-3-7-18)19-8-4-5-17(9-10-19)12-14-11-15-13-16-14/h11,13H,1-10,12H2,(H,15,16)
• InChIKey: ZRYYLXZDDHZMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-4-ylmethyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(1H-imidazol-4-ylmethyl)-4-(piperidine-1-sulfonyl)-1,4-diazepane
• Synonyms: 1-(1H-imidazol-4-ylmethyl)-4-(piperidin-1-ylsulfonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.451501
• LogD (pH = 7.4): -0.69246906
• Log P: -0.6516792
• Molar Refractivity: 86.5311 cm^3
• Polarizability: 34.330368 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.29
• LOG S: -0.79
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2