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

• ChemBase ID: 682493
• Molecular Formular: C25H40N4O
• Molecular Mass: 412.6113
• Monoisotopic Mass: 412.32021192
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N1CCCCCCCC1
• Canonical SMILES: O=C(N1CCCCCCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H40N4O/c30-25(28-15-5-3-1-2-4-6-16-28)23-8-7-17-29(21-23)24-11-18-27(19-12-24)20-22-9-13-26-14-10-22/h9-10,13-14,23-24H,1-8,11-12,15-21H2
• InChIKey: KZRXBMFCSZOXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.913608
• LogD (pH = 7.4): 0.07413119
• Log P: 2.777276
• Molar Refractivity: 123.6834 cm^3
• Polarizability: 48.346516 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: 3.6
• LOG S: -3.98
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4