1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 693650
• Molecular Formular: C23H25N3O2S
• Molecular Mass: 407.5285
• Monoisotopic Mass: 407.16674806
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O2S/c1-17-4-9-22(29-17)16-26-13-10-18(11-14-26)23(27)25-19-5-7-20(8-6-19)28-21-3-2-12-24-15-21/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,25,27)
• InChIKey: PNJHAAQLPRCKAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-methylthiophen-2-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(5-methyl-2-thienyl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.431655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0076541
• LogD (pH = 7.4): 2.640534
• Log P: 4.263412
• Molar Refractivity: 117.29 cm^3
• Polarizability: 44.645405 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.75
• LOG S: -4.78
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6