(1R,2R)-2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol

• ChemBase ID: 694171
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCc1ccccc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1ncc(c1)C1=CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H29N3O/c26-22-9-5-4-8-21(22)25-17-20(16-23-25)19-11-14-24(15-12-19)13-10-18-6-2-1-3-7-18/h1-3,6-7,11,16-17,21-22,26H,4-5,8-10,12-15H2/t21-,22-/m1/s1
• InChIKey: CSLZXJQYFVAXSV-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-{4-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrazol-1-yl}cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-{4-[1-(2-phenylethyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5180672
• LogD (pH = 7.4): 2.2344286
• Log P: 3.5157812
• Molar Refractivity: 118.1164 cm^3
• Polarizability: 41.05209 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.68
• LOG S: -3.04
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5