N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]pyridine-3-sulfonamide

• ChemBase ID: 743181
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCN(C(=O)C)CC2)CC1)c1cnccc1
• Canonical SMILES: CC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C16H24N4O3S/c1-12(21)20-9-6-13(7-10-20)18-15-4-5-16(15)19-24(22,23)14-3-2-8-17-11-14/h2-3,8,11,13,15-16,18-19H,4-7,9-10H2,1H3/t15-,16+/m1/s1
• InChIKey: QWIRYBXXEHZALI-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]pyridine-3-sulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-[(1-acetylpiperidin-4-yl)amino]cyclobutyl]pyridine-3-sulfonamide
• Synonyms: N-{(1S*,2R*)-2-[(1-acetyl-4-piperidinyl)amino]cyclobutyl}-3-pyridinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.581134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.0847125
• LogD (pH = 7.4): -2.6998034
• Log P: -1.4477224
• Molar Refractivity: 90.2838 cm^3
• Polarizability: 36.28138 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.47
• LOG S: -2.68
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4