N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 354897
• Molecular Formular: C26H40N4O
• Molecular Mass: 424.622
• Monoisotopic Mass: 424.32021192
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCC2=CCCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C26H40N4O/c1-21-6-5-9-24(28-21)20-29-16-13-25(14-17-29)30-18-11-23(12-19-30)26(31)27-15-10-22-7-3-2-4-8-22/h5-7,9,23,25H,2-4,8,10-20H2,1H3,(H,27,31)
• InChIKey: ZPEPPOLHVCHURS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.09666
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5138494
• LogD (pH = 7.4): 0.09868235
• Log P: 2.5017812
• Molar Refractivity: 128.338 cm^3
• Polarizability: 49.876347 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: 2.43
• LOG S: -4.27
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7