3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 554294
• Molecular Formular: C21H23N3OS
• Molecular Mass: 365.49182
• Monoisotopic Mass: 365.15618337
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2scc(C#CCO)c2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H23N3OS/c1-15-4-2-6-19-20(15)23-21(22-19)17-7-9-24(10-8-17)13-18-12-16(14-26-18)5-3-11-25/h2,4,6,12,14,17,25H,7-11,13H2,1H3,(H,22,23)
• InChIKey: ZZWMIAZLRQUDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[4-(4-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-thienyl)prop-2-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841489
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.003963912
• LogD (pH = 7.4): 2.2173219
• Log P: 3.7264647
• Molar Refractivity: 104.127 cm^3
• Polarizability: 41.46095 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: 2.96
• LOG S: -3.38
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5