1-(1-benzothiophen-2-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 468571
• Molecular Formular: C24H24N4OS
• Molecular Mass: 416.53856
• Monoisotopic Mass: 416.16708241
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cc2c(s1)cccc2)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C24H24N4OS/c29-24(26-20-6-3-5-18(14-20)22-8-11-25-27-22)17-9-12-28(13-10-17)16-21-15-19-4-1-2-7-23(19)30-21/h1-8,11,14-15,17H,9-10,12-13,16H2,(H,25,27)(H,26,29)
• InChIKey: KRFDQXAOFQAVFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-benzothien-2-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934753
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.061604
• LogD (pH = 7.4): 2.6148324
• Log P: 4.30193
• Molar Refractivity: 123.0852 cm^3
• Polarizability: 48.773006 Å^3
• Polar Surface Area: 61.02 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: 4.39
• LOG S: -5.87
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5