{5-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

• ChemBase ID: 564284
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: n1(c(nnc1CO)C1CCN(Cc2scc(c2)CN(C)C)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H27N5OS/c1-20(2)9-13-8-15(24-12-13)10-22-6-4-14(5-7-22)17-19-18-16(11-23)21(17)3/h8,12,14,23H,4-7,9-11H2,1-3H3
• InChIKey: FGHIUTBOSHANTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol
• IUPAC Traditional name: {5-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methanol
• Synonyms: {5-[1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.833871
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.884564
• LogD (pH = 7.4): -1.4094794
• Log P: 0.6122587
• Molar Refractivity: 100.4808 cm^3
• Polarizability: 37.55194 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -1.0
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 6