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

• ChemBase ID: 427378
• Molecular Formular: C27H28N2O2S
• Molecular Mass: 444.58842
• Monoisotopic Mass: 444.18714915
• SMILES: C(=O)(C1CN(Cc2scc(C#CCO)c2)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C27H28N2O2S/c1-20-6-2-8-22(14-20)23-9-3-11-25(16-23)28-27(31)24-10-4-12-29(17-24)18-26-15-21(19-32-26)7-5-13-30/h2-3,6,8-9,11,14-16,19,24,30H,4,10,12-13,17-18H2,1H3,(H,28,31)
• InChIKey: RXZKKQRPCJMEKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-{[4-(3-hydroxy-1-propyn-1-yl)-2-thienyl]methyl}-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3347304
• LogD (pH = 7.4): 4.040958
• Log P: 5.357985
• Molar Refractivity: 130.621 cm^3
• Polarizability: 51.22511 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.66
• LOG S: -6.57
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7