2-methyl-4-{3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase ID: 601731
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N1CCN(Cc2ccncc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-22(2,27)9-6-18-4-3-5-20(16-18)21(26)25-14-12-24(13-15-25)17-19-7-10-23-11-8-19/h3-5,7-8,10-11,16,27H,6,9,12-15,17H2,1-2H3
• InChIKey: UWCWCIUXTWNNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC Traditional name: 2-methyl-4-{3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• Synonyms: 2-methyl-4-(3-{[4-(4-pyridinylmethyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3329128
• LogD (pH = 7.4): 2.2464423
• Log P: 2.2881904
• Molar Refractivity: 108.6645 cm^3
• Polarizability: 41.608322 Å^3
• Polar Surface Area: 56.67 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: 0.75
• LOG S: -1.22
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6