(1S,2S)-2-{4-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 553761
• Molecular Formular: C17H29N3O2
• Molecular Mass: 307.43106
• Monoisotopic Mass: 307.22597718
• SMILES: c1(c(onc1CC)C)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: CCc1noc(c1CN1CCN(CC1)[C@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C17H29N3O2/c1-3-15-14(13(2)22-18-15)12-19-8-10-20(11-9-19)16-6-4-5-7-17(16)21/h16-17,21H,3-12H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FBLHKXWZCYMPQY-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(3-ethyl-5-methyl-4-isoxazolyl)methyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99574476
• LogD (pH = 7.4): 0.75531983
• Log P: 1.8821418
• Molar Refractivity: 88.8366 cm^3
• Polarizability: 34.146893 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -1.21
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 3