1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase ID: 490189
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCCn1ccnc1C
• InChI: InChI=1S/C15H25N3O2/c1-12-11-18(9-6-15(12,3)20)14(19)5-4-8-17-10-7-16-13(17)2/h7,10,12,20H,4-6,8-9,11H2,1-3H3/t12-,15+/m1/s1
• InChIKey: OJSMPXDXYZRCPU-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0893667
• LogD (pH = 7.4): -0.32152373
• Log P: -0.07645682
• Molar Refractivity: 78.2837 cm^3
• Polarizability: 30.271023 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -1.6
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4