N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 377264
• Molecular Formular: C18H20ClN3O2S
• Molecular Mass: 377.8883
• Monoisotopic Mass: 377.09647558
• SMILES: N1(C(=O)CCC(C(=O)NCc2sc(cc2)Cl)C1)CCc1ncccc1
• Canonical SMILES: Clc1ccc(s1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C18H20ClN3O2S/c19-16-6-5-15(25-16)11-21-18(24)13-4-7-17(23)22(12-13)10-8-14-3-1-2-9-20-14/h1-3,5-6,9,13H,4,7-8,10-12H2,(H,21,24)
• InChIKey: QEWIECWZTJMODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302385
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0727284
• LogD (pH = 7.4): 2.1161168
• Log P: 2.1167014
• Molar Refractivity: 96.6605 cm^3
• Polarizability: 37.910336 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -4.16
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6