(3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 636604
• Molecular Formular: C17H26N2O5S
• Molecular Mass: 370.46374
• Monoisotopic Mass: 370.15624294
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2C[C@H]([C@H](CC2)CO)O)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H26N2O5S/c20-13-15-5-6-18(12-17(15)21)11-14-1-3-16(4-2-14)25(22,23)19-7-9-24-10-8-19/h1-4,15,17,20-21H,5-13H2/t15-,17-/m1/s1
• InChIKey: WYPQHCLMZSMFFM-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-{[4-(morpholine-4-sulfonyl)phenyl]methyl}piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-[4-(4-morpholinylsulfonyl)benzyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451213
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3748643
• LogD (pH = 7.4): -0.7932876
• Log P: -0.5051615
• Molar Refractivity: 95.4315 cm^3
• Polarizability: 37.907875 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.61
• LOG S: -0.37
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 4