3-(3-hydroxy-3-methylbutyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]benzamide

• ChemBase ID: 831783
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: C(=O)(N[C@@H]1[C@H](CO)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C18H27NO3/c1-18(2,22)10-9-13-5-3-6-14(11-13)17(21)19-16-8-4-7-15(16)12-20/h3,5-6,11,15-16,20,22H,4,7-10,12H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
• InChIKey: AFQZHICQWIEUPC-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[(1S*,2R*)-2-(hydroxymethyl)cyclopentyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819504
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0351465
• LogD (pH = 7.4): 2.0351467
• Log P: 2.0351467
• Molar Refractivity: 87.9767 cm^3
• Polarizability: 33.848625 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -2.71
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6