1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 528929
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: C(=O)(NC(Cc1cscc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C15H23N3O2S/c1-11(8-12-4-7-21-10-12)17-15(20)13-2-5-18(6-3-13)9-14(16)19/h4,7,10-11,13H,2-3,5-6,8-9H2,1H3,(H2,16,19)(H,17,20)
• InChIKey: SMIYNHKLBVVTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(carbamoylmethyl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[1-methyl-2-(3-thienyl)ethyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.443274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2747004
• LogD (pH = 7.4): 0.2897211
• Log P: 0.56120557
• Molar Refractivity: 83.8879 cm^3
• Polarizability: 32.471375 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.43
• LOG S: -1.82
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6