6-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 618052
• Molecular Formular: C16H24N4O4S
• Molecular Mass: 368.45116
• Monoisotopic Mass: 368.15182627
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2[nH]c(=O)ccc2)CCC1)N1CCCCC1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H24N4O4S/c21-15-7-4-6-14(17-15)16(22)18-8-5-11-20(13-12-18)25(23,24)19-9-2-1-3-10-19/h4,6-7H,1-3,5,8-13H2,(H,17,21)
• InChIKey: NFYBUZBLXQRFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-[4-(piperidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-{[4-(piperidin-1-ylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.568296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2444603
• LogD (pH = 7.4): -1.2470278
• Log P: -1.2444258
• Molar Refractivity: 96.464 cm^3
• Polarizability: 36.86745 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -2.19
• LOG S: -1.33
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 1