1-[1-(butan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 321060
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(C2CCN(CC2)C(CC)C)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C21H34N4O/c1-3-17(2)24-13-8-20(9-14-24)25-11-6-19(7-12-25)21(26)23-16-18-5-4-10-22-15-18/h4-5,10,15,17,19-20H,3,6-9,11-14,16H2,1-2H3,(H,23,26)
• InChIKey: OCVRIGWQICCTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(butan-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-[1-(sec-butyl)piperidin-4-yl]piperidine-4-carboxamide
• Synonyms: 1'-sec-butyl-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4518385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1799927
• LogD (pH = 7.4): -1.6240817
• Log P: 1.5095258
• Molar Refractivity: 106.6871 cm^3
• Polarizability: 41.703228 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -2.05
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5