1-[1-(piperidin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 622703
• Molecular Formular: C22H35N5O
• Molecular Mass: 385.5462
• Monoisotopic Mass: 385.28416077
• SMILES: N1(C2CCN(CC2)C2CNCCC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCCNC1)NCc1ccccn1
• InChI: InChI=1S/C22H35N5O/c28-22(25-16-19-4-1-2-11-24-19)18-6-12-26(13-7-18)20-8-14-27(15-9-20)21-5-3-10-23-17-21/h1-2,4,11,18,20-21,23H,3,5-10,12-17H2,(H,25,28)
• InChIKey: LAOMBGFSCTUMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(piperidin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-[1-(piperidin-3-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: N-(pyridin-2-ylmethyl)-1,4':1',3''-terpiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400444
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.341811
• LogD (pH = 7.4): -4.3702154
• Log P: 0.39625338
• Molar Refractivity: 112.4091 cm^3
• Polarizability: 44.340538 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.16
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 5