3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide

• ChemBase ID: 672754
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: C(=O)(NC[C@H]1CC[C@H](C(=O)N)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,25)11-10-14-4-3-5-17(12-14)19(24)22-13-15-6-8-16(9-7-15)18(21)23/h3-5,12,15-16,25H,6-11,13H2,1-2H3,(H2,21,23)(H,22,24)/t15-,16-
• InChIKey: CDPXUQWPJMTNKA-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-carbamoylcyclohexyl]methyl}benzamide
• Synonyms: N-{[trans-4-(aminocarbonyl)cyclohexyl]methyl}-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.857104
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2406788
• LogD (pH = 7.4): 2.240679
• Log P: 2.240679
• Molar Refractivity: 99.0691 cm^3
• Polarizability: 38.123272 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.25
• LOG S: -2.79
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7