N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 544131
• Molecular Formular: C17H27N3O2
• Molecular Mass: 305.41518
• Monoisotopic Mass: 305.21032712
• SMILES: N1(Cc2cnccc2)CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C17H27N3O2/c1-22-12-9-19-17(21)5-4-15-6-10-20(11-7-15)14-16-3-2-8-18-13-16/h2-3,8,13,15H,4-7,9-12,14H2,1H3,(H,19,21)
• InChIKey: NQGULPGJKKXKEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(2-methoxyethyl)-3-[1-(3-pyridinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.727904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.276866
• LogD (pH = 7.4): -0.582014
• Log P: 0.7730089
• Molar Refractivity: 87.7642 cm^3
• Polarizability: 34.22187 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -1.77
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7