(3S,4R)-1-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 655195
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: C12(c3nc(cs3)CN3C[C@H]([C@H](CC3)CO)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1csc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H30N2O2S/c23-11-16-1-2-22(10-18(16)24)9-17-12-25-19(21-17)20-6-13-3-14(7-20)5-15(4-13)8-20/h12-16,18,23-24H,1-11H2/t13?,14?,15?,16-,18-,20?/m1/s1
• InChIKey: NHGJGTPEWGZSBK-DVCJTLJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-{[2-(adamantan-1-yl)-1,3-thiazol-4-yl]methyl}-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-{[2-(1-adamantyl)-1,3-thiazol-4-yl]methyl}-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9895108
• LogD (pH = 7.4): 2.0617275
• Log P: 2.1264074
• Molar Refractivity: 99.2772 cm^3
• Polarizability: 39.18463 Å^3
• Polar Surface Area: 56.59 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: 2.31
• LOG S: -2.81
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 4