(3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 360290
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H27NO4/c1-12(2)9-14-11-19(8-7-18(14,3)22)17(21)13-5-6-15(20)16(10-13)23-4/h5-6,10,12,14,20,22H,7-9,11H2,1-4H3/t14-,18+/m0/s1
• InChIKey: CRFWFLORJMEUJP-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-(4-hydroxy-3-methoxybenzoyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-(4-hydroxy-3-methoxybenzoyl)-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.946063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0639634
• LogD (pH = 7.4): 2.052028
• Log P: 2.064118
• Molar Refractivity: 89.9034 cm^3
• Polarizability: 34.599907 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.61
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4