3-(3-hydroxy-3-methylbutyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide

• ChemBase ID: 792201
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CCC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)CCC(O)(C)C)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C21H33NO3/c1-4-14-22(18-10-5-6-11-19(18)23)20(24)17-9-7-8-16(15-17)12-13-21(2,3)25/h7-9,15,18-19,23,25H,4-6,10-14H2,1-3H3/t18-,19-/m1/s1
• InChIKey: FWTGCIRFQKPKMP-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-N-propylbenzamide
• Synonyms: N-[(1R*,2R*)-2-hydroxycyclohexyl]-3-(3-hydroxy-3-methylbutyl)-N-propylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.515004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.537967
• LogD (pH = 7.4): 3.5379672
• Log P: 3.5379672
• Molar Refractivity: 101.807 cm^3
• Polarizability: 39.371937 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.73
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 7