1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase ID: 497324
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: C1(c2ncc(cc2)C)(CCN(Cc2scc(C#CCO)c2)CC1)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H22N2O2S/c1-15-4-5-18(20-12-15)19(23)6-8-21(9-7-19)13-17-11-16(14-24-17)3-2-10-22/h4-5,11-12,14,22-23H,6-10,13H2,1H3
• InChIKey: NNCVAZMLZHUFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• Synonyms: 1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42395043
• LogD (pH = 7.4): 1.358101
• Log P: 2.1819189
• Molar Refractivity: 94.6772 cm^3
• Polarizability: 36.93479 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -1.36
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5