(1R,2R)-2-[ethyl({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)amino]cyclohexan-1-ol

• ChemBase ID: 518070
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N(Cc1c(OCCn2cncc2)cccc1)([C@H]1[C@H](O)CCCC1)CC
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C20H29N3O2/c1-2-23(18-8-4-5-9-19(18)24)15-17-7-3-6-10-20(17)25-14-13-22-12-11-21-16-22/h3,6-7,10-12,16,18-19,24H,2,4-5,8-9,13-15H2,1H3/t18-,19-/m1/s1
• InChIKey: SFYANBBBBHZDIW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-[ethyl({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-[ethyl({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)amino]cyclohexan-1-ol
• Synonyms: (1R*,2R*)-2-(ethyl{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}amino)cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.59608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0030179
• LogD (pH = 7.4): 1.038967
• Log P: 2.745073
• Molar Refractivity: 100.1287 cm^3
• Polarizability: 39.00429 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -2.87
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 8