(3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

• ChemBase ID: 471185
• Molecular Formular: C14H22N2OS
• Molecular Mass: 266.40228
• Monoisotopic Mass: 266.14528433
• SMILES: [C@]1([C@@H](CN(Cc2nccs2)CC1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1nccs1
• InChI: InChI=1S/C14H22N2OS/c1-11-9-16(10-13-15-6-8-18-13)7-5-14(11,17)12-3-2-4-12/h6,8,11-12,17H,2-5,7,9-10H2,1H3/t11-,14+/m1/s1
• InChIKey: WZRQSRXNRUHVSA-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.330946
• LogD (pH = 7.4): 1.2766026
• Log P: 1.5928996
• Molar Refractivity: 73.7094 cm^3
• Polarizability: 29.04943 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.47
• LOG S: -2.25
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3