N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase ID: 725371
• Molecular Formular: C16H31N3O
• Molecular Mass: 281.43684
• Monoisotopic Mass: 281.24671263
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)NC(C)(C)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H31N3O/c1-16(2,3)17-15(20)13-6-5-9-19(12-13)14-7-10-18(4)11-8-14/h13-14H,5-12H2,1-4H3,(H,17,20)
• InChIKey: XETHINUHJAPLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• Synonyms: N-(tert-butyl)-1'-methyl-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.087645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.2094727
• LogD (pH = 7.4): -1.9045471
• Log P: 0.9166868
• Molar Refractivity: 84.1916 cm^3
• Polarizability: 33.00592 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.6
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3