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

• ChemBase ID: 833240
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCCc3cnccc3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCCc1cccnc1
• InChI: InChI=1S/C23H34N4O2/c28-22(25-12-2-5-18-4-1-11-24-16-18)20-6-3-13-27(17-20)21-9-14-26(15-10-21)23(29)19-7-8-19/h1,4,11,16,19-21H,2-3,5-10,12-15,17H2,(H,25,28)
• InChIKey: WZSPBDYNQPTHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.586744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3719935
• LogD (pH = 7.4): -1.007757
• Log P: 1.1094483
• Molar Refractivity: 113.8681 cm^3
• Polarizability: 44.333763 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