4-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol

• ChemBase ID: 561457
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: C(=O)(N1CCN(Cc2c(OC)cccc2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C24H32N2O3/c1-24(2,28)13-12-19-8-10-20(11-9-19)23(27)26-16-14-25(15-17-26)18-21-6-4-5-7-22(21)29-3/h4-11,28H,12-18H2,1-3H3
• InChIKey: URPMTWCNGURDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• IUPAC Traditional name: 4-(4-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}phenyl)-2-methylbutan-2-ol
• Synonyms: 4-(4-{[4-(2-methoxybenzyl)-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): 2.3932736
• LogD (pH = 7.4): 3.3063478
• Log P: 3.3481915
• Molar Refractivity: 117.2846 cm^3
• Polarizability: 45.026047 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -3.94
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7