1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 839933
• Molecular Formular: C23H36N4O
• Molecular Mass: 384.55814
• Monoisotopic Mass: 384.28891179
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H36N4O/c1-19(2)6-4-12-26-14-9-22(10-15-26)27-13-5-8-21(18-27)23(28)25-17-20-7-3-11-24-16-20/h3-4,6-7,11,16,19,21-22H,5,8-10,12-15,17-18H2,1-2H3,(H,25,28)/b6-4+
• InChIKey: QSOGISHIZIDIFE-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(2E)-4-methylpent-2-en-1-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(2E)-4-methyl-2-penten-1-yl]-N-(3-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.513357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8384478
• LogD (pH = 7.4): -0.62584347
• Log P: 2.2190003
• Molar Refractivity: 116.8275 cm^3
• Polarizability: 45.153946 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6