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

• ChemBase ID: 657918
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-22(2,27)11-10-18-6-8-19(9-7-18)21(26)25-15-13-24(14-16-25)17-20-5-3-4-12-23-20/h3-9,12,27H,13-17H2,1-2H3
• InChIKey: IYEAZYMIZRRBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-{4-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl}but-3-yn-2-ol
• Synonyms: 2-methyl-4-(4-{[4-(pyridin-2-ylmethyl)piperazin-1-yl]carbonyl}phenyl)but-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.789283
• LogD (pH = 7.4): 2.1043255
• Log P: 2.1102762
• Molar Refractivity: 104.4182 cm^3
• Polarizability: 40.577545 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: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -1.57
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5