4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide

• ChemBase ID: 474612
• Molecular Formular: C18H27N3O2S
• Molecular Mass: 349.49088
• Monoisotopic Mass: 349.18239812
• SMILES: C1(C(C1)(C)C)(C(=O)NC1CCN(C(=O)NCC)CC1)c1sccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C18H27N3O2S/c1-4-19-16(23)21-9-7-13(8-10-21)20-15(22)18(12-17(18,2)3)14-6-5-11-24-14/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: PJBDIJIWVYOSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropaneamido]-N-ethylpiperidine-1-carboxamide
• Synonyms: 4-({[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}amino)-N-ethylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.903668
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6635885
• LogD (pH = 7.4): 1.6635888
• Log P: 1.6635888
• Molar Refractivity: 95.3157 cm^3
• Polarizability: 36.878483 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.67
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4