4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile

• ChemBase ID: 442448
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: s1c(ccc1C)CN(Cc1ccc(C#N)cc1)CCCO
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H20N2OS/c1-14-3-8-17(21-14)13-19(9-2-10-20)12-16-6-4-15(11-18)5-7-16/h3-8,20H,2,9-10,12-13H2,1H3
• InChIKey: XQCCWZHGMKSTTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile
• IUPAC Traditional name: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}benzonitrile
• Synonyms: 4-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.933338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48872367
• LogD (pH = 7.4): 2.225438
• Log P: 3.423812
• Molar Refractivity: 88.0388 cm^3
• Polarizability: 33.51226 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -3.28
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 7