1-[4-(piperazine-1-sulfonyl)benzoyl]piperidin-3-ol

• ChemBase ID: 508115
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(C(=O)N2CC(O)CCC2)cc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C16H23N3O4S/c20-14-2-1-9-18(12-14)16(21)13-3-5-15(6-4-13)24(22,23)19-10-7-17-8-11-19/h3-6,14,17,20H,1-2,7-12H2
• InChIKey: HANJTNMKSGODDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(piperazine-1-sulfonyl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 1-[4-(piperazine-1-sulfonyl)benzoyl]piperidin-3-ol
• Synonyms: 1-[4-(1-piperazinylsulfonyl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.866879
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0974894
• LogD (pH = 7.4): -0.6344355
• Log P: -0.4358447
• Molar Refractivity: 91.14 cm^3
• Polarizability: 35.755272 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -2.41
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2