N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide

• ChemBase ID: 594955
• Molecular Formular: C22H30N6O2S
• Molecular Mass: 442.5776
• Monoisotopic Mass: 442.21509523
• SMILES: n1nc2c(n1CCCNC1CCN(c3cc(NS(=O)(=O)CC)ccc3)CC1)cccc2
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C22H30N6O2S/c1-2-31(29,30)25-19-7-5-8-20(17-19)27-15-11-18(12-16-27)23-13-6-14-28-22-10-4-3-9-21(22)24-26-28/h3-5,7-10,17-18,23,25H,2,6,11-16H2,1H3
• InChIKey: HQISIOYEUHZSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]ethanesulfonamide
• Synonyms: N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)phenyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.062919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3182459
• LogD (pH = 7.4): -0.86629456
• Log P: 1.2576287
• Molar Refractivity: 134.3691 cm^3
• Polarizability: 48.93831 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.54
• LOG S: -4.46
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 7