4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase ID: 829220
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N1CCN(c2cc(nc(c2)C)C)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H31N3O2/c1-17-15-21(16-18(2)24-17)25-11-13-26(14-12-25)22(27)20-7-5-19(6-8-20)9-10-23(3,4)28/h5-8,15-16,28H,9-14H2,1-4H3
• InChIKey: DHZMECATKXMIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC Traditional name: 4-{4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• Synonyms: 4-(4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8061741
• LogD (pH = 7.4): 1.1055049
• Log P: 2.7175777
• Molar Refractivity: 113.7334 cm^3
• Polarizability: 42.907063 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -3.63
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5