2-methyl-4-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 779491
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c1(C(=O)C2CN(C(=O)c3cc(CCC(O)(C)C)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,28)10-9-16-6-4-7-17(14-16)21(27)25-12-5-8-18(15-25)19(26)20-23-11-13-24(20)3/h4,6-7,11,13-14,18,28H,5,8-10,12,15H2,1-3H3
• InChIKey: FKKPWSNELIFPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[3-(1-methylimidazole-2-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: {1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3840868
• LogD (pH = 7.4): 2.4000697
• Log P: 2.400278
• Molar Refractivity: 109.5324 cm^3
• Polarizability: 41.46852 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.65
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6