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

• ChemBase ID: 474685
• Molecular Formular: C21H32N4O3
• Molecular Mass: 388.50378
• Monoisotopic Mass: 388.2474409
• SMILES: C(=O)(c1c(ccnc1)C)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cnccc1C
• InChI: InChI=1S/C21H32N4O3/c1-16-5-8-22-14-19(16)21(27)24-11-6-18(7-12-24)25-10-3-4-17(15-25)20(26)23-9-13-28-2/h5,8,14,17-18H,3-4,6-7,9-13,15H2,1-2H3,(H,23,26)
• InChIKey: XKKMASPXKXTDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.605619
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.227668
• LogD (pH = 7.4): -1.881907
• Log P: 0.19256938
• Molar Refractivity: 109.2555 cm^3
• Polarizability: 41.793507 Å^3
• Polar Surface Area: 74.77 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: -0.25
• LOG S: -3.13
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6