1-[(4-methoxypiperidin-1-yl)sulfonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 863190
• Molecular Formular: C12H23N3O5S
• Molecular Mass: 321.39312
• Monoisotopic Mass: 321.13584185
• SMILES: S(=O)(=O)(N1CC(C(=O)O)CNCC1)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C12H23N3O5S/c1-20-11-2-5-14(6-3-11)21(18,19)15-7-4-13-8-10(9-15)12(16)17/h10-11,13H,2-9H2,1H3,(H,16,17)
• InChIKey: QYOHYGGASCDFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxypiperidin-1-yl)sulfonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxypiperidin-1-ylsulfonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-[(4-methoxypiperidin-1-yl)sulfonyl]-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0716012
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.4733067
• LogD (pH = 7.4): -4.546384
• Log P: -4.4746585
• Molar Refractivity: 76.5002 cm^3
• Polarizability: 31.087904 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.26
• LOG S: -2.99
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2