1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 318886
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCc3ncccc3C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCCc1ncccc1C
• InChI: InChI=1S/C23H34N4O2/c1-17-4-2-11-24-21(17)8-12-25-22(28)19-5-3-13-27(16-19)20-9-14-26(15-10-20)23(29)18-6-7-18/h2,4,11,18-20H,3,5-10,12-16H2,1H3,(H,25,28)
• InChIKey: XPDFUENXVNREHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597822
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3120384
• LogD (pH = 7.4): -0.9096981
• Log P: 1.2081244
• Molar Refractivity: 113.7305 cm^3
• Polarizability: 44.257736 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.75
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6