4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane

• ChemBase ID: 836119
• Molecular Formular: C24H36N4O
• Molecular Mass: 396.56884
• Monoisotopic Mass: 396.28891179
• SMILES: N1(C(=O)C2CN(C3CCN(CC3)Cc3ccncc3)CCC2)C2(CC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC21CC2)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C24H36N4O/c29-23(28-15-2-1-9-24(28)10-11-24)21-4-3-14-27(19-21)22-7-16-26(17-8-22)18-20-5-12-25-13-6-20/h5-6,12-13,21-22H,1-4,7-11,14-19H2
• InChIKey: OVFOIENRDQDUDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane
• IUPAC Traditional name: 4-{1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}-4-azaspiro[2.5]octane
• Synonyms: 3-(4-azaspiro[2.5]oct-4-ylcarbonyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8616078
• LogD (pH = 7.4): -0.7624771
• Log P: 1.8329033
• Molar Refractivity: 116.9812 cm^3
• Polarizability: 45.769104 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: 2.29
• LOG S: -2.75
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4