3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 616900
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)ccc1)N
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H24N2O5S/c1-12-11-18(8-6-16(12,20)7-9-23-2)15(19)13-4-3-5-14(10-13)24(17,21)22/h3-5,10,12,20H,6-9,11H2,1-2H3,(H2,17,21,22)/t12-,16-/m1/s1
• InChIKey: LDBSVYJXZZSKHR-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]benzenesulfonamide
• Synonyms: 3-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.933769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3886092
• LogD (pH = 7.4): -0.38971877
• Log P: -0.3885949
• Molar Refractivity: 91.0269 cm^3
• Polarizability: 35.671112 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.01
• LOG S: -2.25
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 5