N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 381821
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1(CCC(C(=O)NCC(N2CCCCC2)c2cnccc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C21H34N4O/c1-17(2)24-13-8-18(9-14-24)21(26)23-16-20(19-7-6-10-22-15-19)25-11-4-3-5-12-25/h6-7,10,15,17-18,20H,3-5,8-9,11-14,16H2,1-2H3,(H,23,26)
• InChIKey: XSVSJCSRFOHCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-isopropyl-N-[2-(1-piperidinyl)-2-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.815903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6872637
• LogD (pH = 7.4): -0.6594321
• Log P: 1.8889749
• Molar Refractivity: 106.5433 cm^3
• Polarizability: 41.702625 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: 1.61
• LOG S: -1.89
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6