3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase ID: 434710
• Molecular Formular: C21H24ClNO3
• Molecular Mass: 373.87316
• Monoisotopic Mass: 373.14447131
• SMILES: C(c1c(Cl)cccc1)(c1cc(O)ccc1)CC(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC(c1ccccc1Cl)c1cccc(c1)O
• InChI: InChI=1S/C21H24ClNO3/c22-20-7-2-1-6-18(20)19(14-4-3-5-17(25)12-14)13-21(26)23-15-8-10-16(24)11-9-15/h1-7,12,15-16,19,24-25H,8-11,13H2,(H,23,26)/t15-,16-,19?
• InChIKey: ALQKRCGNZIQFIG-DBTMUERSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• Synonyms: 3-(2-chlorophenyl)-N-(trans-4-hydroxycyclohexyl)-3-(3-hydroxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438562
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6061008
• LogD (pH = 7.4): 3.6022182
• Log P: 3.6061506
• Molar Refractivity: 102.7985 cm^3
• Polarizability: 40.063274 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.45
• LOG S: -5.05
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5