(3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 524431
• Molecular Formular: C14H21NO6S
• Molecular Mass: 331.38464
• Monoisotopic Mass: 331.1089584
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)CO)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C14H21NO6S/c1-20-13-4-3-11(7-14(13)21-2)22(18,19)15-6-5-10(9-16)12(17)8-15/h3-4,7,10,12,16-17H,5-6,8-9H2,1-2H3/t10-,12-/m1/s1
• InChIKey: YHGLTVIGHDYGQU-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(3,4-dimethoxybenzenesulfonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(3,4-dimethoxyphenyl)sulfonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4065075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.54340035
• LogD (pH = 7.4): -0.5434004
• Log P: -0.54340035
• Molar Refractivity: 80.7407 cm^3
• Polarizability: 32.312836 Å^3
• Polar Surface Area: 96.3 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: 0.97
• LOG S: -2.44
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 4