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

• ChemBase ID: 795162
• Molecular Formular: C24H33N5O
• Molecular Mass: 407.55172
• Monoisotopic Mass: 407.2685107
• SMILES: N1(CC(C(=O)NCCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCc1ccccn1
• InChI: InChI=1S/C24H33N5O/c30-24(27-14-8-22-5-1-2-11-26-22)21-4-3-15-29(19-21)23-9-16-28(17-10-23)18-20-6-12-25-13-7-20/h1-2,5-7,11-13,21,23H,3-4,8-10,14-19H2,(H,27,30)
• InChIKey: XFQMSULXLWMZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.701113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5211437
• LogD (pH = 7.4): -1.5508189
• Log P: 1.1948131
• Molar Refractivity: 119.4746 cm^3
• Polarizability: 46.71488 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.81
• LOG S: -1.56
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7