3-(3-hydroxy-3-methylbutyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide

• ChemBase ID: 552284
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C(=O)(N[C@@H]1CC[C@H](CC1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,22)11-10-13-4-3-5-14(12-13)17(21)19-15-6-8-16(20)9-7-15/h3-5,12,15-16,20,22H,6-11H2,1-2H3,(H,19,21)/t15-,16-
• InChIKey: AGDZSGFOJVLOJO-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(1r,4r)-4-hydroxycyclohexyl]benzamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774004
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.1231456
• LogD (pH = 7.4): 2.123146
• Log P: 2.123146
• Molar Refractivity: 87.9457 cm^3
• Polarizability: 33.848625 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: 1.57
• LOG S: -2.77
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5