1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase ID: 710350
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H29N5O2/c1-27-12-8-23-20(26)17-3-2-9-25(15-17)18-5-10-24(11-6-18)19-13-16(14-21)4-7-22-19/h4,7,13,17-18H,2-3,5-6,8-12,15H2,1H3,(H,23,26)
• InChIKey: PLLQKWDDGPCCHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4-cyanopyridin-2-yl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• Synonyms: 1'-(4-cyanopyridin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.544177
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.450332
• LogD (pH = 7.4): -1.1802605
• Log P: 0.9397531
• Molar Refractivity: 105.8062 cm^3
• Polarizability: 40.160404 Å^3
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.65
• Polar Surface Area: 81.49 Å^2
• Rotatable Bonds: 6