1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 500270
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C21H29N3O3/c1-20(2,26)8-7-17-3-5-18(6-4-17)19(25)24-12-9-21(27,10-13-24)15-23-14-11-22-16-23/h3-6,11,14,16,26-27H,7-10,12-13,15H2,1-2H3
• InChIKey: DIRRVCMYQKMYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-[4-(3-hydroxy-3-methylbutyl)benzoyl]-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220764
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5527568
• LogD (pH = 7.4): 1.0172479
• Log P: 1.0830252
• Molar Refractivity: 105.7131 cm^3
• Polarizability: 40.18391 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.4
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6