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

• ChemBase ID: 607941
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C22H30N4O3/c1-29-14-10-24-21(27)18-6-4-11-26(16-18)19-8-12-25(13-9-19)22(28)20-7-3-2-5-17(20)15-23/h2-3,5,7,18-19H,4,6,8-14,16H2,1H3,(H,24,27)
• InChIKey: GSMSBWONEYOELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.622228
• LogD (pH = 7.4): -1.3079476
• Log P: 0.75291663
• Molar Refractivity: 112.0928 cm^3
• Polarizability: 42.755978 Å^3
• Polar Surface Area: 85.67 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: -0.34
• LOG S: -3.39
• Polar Surface Area: 85.67 Å^2
• Rotatable Bonds: 6