(3S,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 367953
• Molecular Formular: C18H29NO4S
• Molecular Mass: 355.49216
• Monoisotopic Mass: 355.18172941
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H29NO4S/c1-13(2)10-15-12-19(9-8-18(15,4)20)24(21,22)17-7-6-14(3)11-16(17)23-5/h6-7,11,13,15,20H,8-10,12H2,1-5H3/t15-,18+/m0/s1
• InChIKey: VQKHKZXNDPCNPG-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-3-isobutyl-1-[(2-methoxy-4-methylphenyl)sulfonyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.636495
• LogD (pH = 7.4): 2.636495
• Log P: 2.636495
• Molar Refractivity: 96.0432 cm^3
• Polarizability: 38.202194 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -5.11
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4