N-[(1S,2R)-2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}cyclobutyl]methanesulfonamide

• ChemBase ID: 619704
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](NC2CCN(c3cc4c(OCO4)cc3)CC2)CC1)C
• Canonical SMILES: CS(=O)(=O)N[C@H]1CC[C@H]1NC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H25N3O4S/c1-25(21,22)19-15-4-3-14(15)18-12-6-8-20(9-7-12)13-2-5-16-17(10-13)24-11-23-16/h2,5,10,12,14-15,18-19H,3-4,6-9,11H2,1H3/t14-,15+/m1/s1
• InChIKey: PMOCBPQLPLSTIG-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}cyclobutyl]methanesulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-{[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]amino}cyclobutyl]methanesulfonamide
• Synonyms: N-((1S*,2R*)-2-{[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]amino}cyclobutyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.074683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.685717
• LogD (pH = 7.4): -1.27014
• Log P: 0.39051455
• Molar Refractivity: 94.2859 cm^3
• Polarizability: 37.77108 Å^3
• Polar Surface Area: 79.9 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: 0.75
• LOG S: -1.51
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4