N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide

• ChemBase ID: 795640
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(scc(C#CCO)c1)CN1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c24-12-4-7-18-13-20(26-16-18)15-23-10-8-19(9-11-23)21(25)22-14-17-5-2-1-3-6-17/h1-3,5-6,13,16,19,24H,8-12,14-15H2,(H,22,25)
• InChIKey: LDFLZHLZMURNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxamide
• Synonyms: N-benzyl-1-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0698185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14629005
• LogD (pH = 7.4): 1.6007385
• Log P: 2.7483354
• Molar Refractivity: 103.6518 cm^3
• Polarizability: 40.34039 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -3.89
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7