(3S,4R)-4-(hydroxymethyl)-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-3-ol

• ChemBase ID: 413531
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: c1(cc(ccc1OC)C(C)C)CN1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cc(ccc1OC)C(C)C
• InChI: InChI=1S/C17H27NO3/c1-12(2)13-4-5-17(21-3)15(8-13)9-18-7-6-14(11-19)16(20)10-18/h4-5,8,12,14,16,19-20H,6-7,9-11H2,1-3H3/t14-,16-/m1/s1
• InChIKey: ZGYMCZSTXBNUKX-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(hydroxymethyl)-1-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-4-(hydroxymethyl)-1-[(5-isopropyl-2-methoxyphenyl)methyl]piperidin-3-ol
• Synonyms: (3S*,4R*)-4-(hydroxymethyl)-1-(5-isopropyl-2-methoxybenzyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.630812
• LogD (pH = 7.4): 1.1205759
• Log P: 1.747294
• Molar Refractivity: 85.0597 cm^3
• Polarizability: 33.213875 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.8
• LOG S: -1.87
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5