1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 720997
• Molecular Formular: C21H31N3O2S
• Molecular Mass: 389.55474
• Monoisotopic Mass: 389.21369825
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3sccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1cccs1
• InChI: InChI=1S/C21H31N3O2S/c25-20(22-10-7-19-4-2-14-27-19)17-3-1-11-24(15-17)18-8-12-23(13-9-18)21(26)16-5-6-16/h2,4,14,16-18H,1,3,5-13,15H2,(H,22,25)
• InChIKey: MUEVSCTUDWYWKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(thiophen-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-[2-(2-thienyl)ethyl]-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.6437235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5935527
• LogD (pH = 7.4): -0.32044065
• Log P: 1.7954334
• Molar Refractivity: 108.4243 cm^3
• Polarizability: 42.051125 Å^3
• Polar Surface Area: 52.65 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: 0.64
• LOG S: -3.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6