1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 501599
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCc3ncccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCc1ccccn1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-13-3-7-20-6-1-2-12-24-20)19-5-4-14-27(17-19)21-10-15-26(16-11-21)23(29)18-8-9-18/h1-2,6,12,18-19,21H,3-5,7-11,13-17H2,(H,25,28)
• InChIKey: DDAYNNNIZMDDPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[3-(pyridin-2-yl)propyl]piperidine-3-carboxamide
• Synonyms: 1'-(cyclopropylcarbonyl)-N-(3-pyridin-2-ylpropyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4530005
• LogD (pH = 7.4): -1.1331422
• Log P: 0.9833642
• Molar Refractivity: 113.4443 cm^3
• Polarizability: 44.334232 Å^3
• Polar Surface Area: 65.54 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: 1.09
• LOG S: -1.74
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7