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

• ChemBase ID: 325129
• Molecular Formular: C25H34N4O
• Molecular Mass: 406.56366
• Monoisotopic Mass: 406.27326173
• SMILES: N1(CC(C(=O)NCCc2ncccc2)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C25H34N4O/c30-25(27-15-11-23-10-4-5-14-26-23)22-9-6-16-29(20-22)24-12-17-28(18-13-24)19-21-7-2-1-3-8-21/h1-5,7-8,10,14,22,24H,6,9,11-13,15-20H2,(H,27,30)
• InChIKey: MRHQHJGKJVNGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.721095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8124459
• LogD (pH = 7.4): -0.51490736
• Log P: 2.4124856
• Molar Refractivity: 121.6315 cm^3
• Polarizability: 47.631332 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.49
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7