1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane

• ChemBase ID: 486734
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: C(=O)(N1CCCCCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCCCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C25H40N4O/c1-21-8-7-9-23(26-21)20-27-16-12-24(13-17-27)28-18-10-22(11-19-28)25(30)29-14-5-3-2-4-6-15-29/h7-9,22,24H,2-6,10-20H2,1H3
• InChIKey: LAMNKLCBGQNCMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane
• IUPAC Traditional name: 1-(1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carbonyl)azocane
• Synonyms: 4-(1-azocanylcarbonyl)-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6224598
• LogD (pH = 7.4): 0.06481084
• Log P: 2.389642
• Molar Refractivity: 123.3057 cm^3
• Polarizability: 48.2698 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -2.28
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4