2-methyl-4-(4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase ID: 371266
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(#Cc1ccc(CN2CC(c3[nH]ncc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)c1ccn[nH]1)(O)C
• InChI: InChI=1S/C20H25N3O/c1-20(2,24)11-9-16-5-7-17(8-6-16)14-23-13-3-4-18(15-23)19-10-12-21-22-19/h5-8,10,12,18,24H,3-4,13-15H2,1-2H3,(H,21,22)
• InChIKey: OBMKTUALGYSVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)but-3-yn-2-ol
• Synonyms: 2-methyl-4-(4-{[3-(1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenyl)-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47364178
• LogD (pH = 7.4): 1.0671923
• Log P: 2.7772658
• Molar Refractivity: 96.4342 cm^3
• Polarizability: 37.223125 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.11
• LOG S: -4.79
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5